(Q26800097)

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:26205061%20AND%20SRC:MED&resulttype=core&format=json

20 February 2020

review article

3 references

12 August 2020

22 August 2022

Molecular docking and structure-based drug design strategies (English)

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:26205061%20AND%20SRC:MED&resulttype=core&format=json

biomedical investigative technique

20 February 2020

main subject

molecular design

0 references

1 reference

19 September 2019

1 reference

12 August 2020

1

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:26205061%20AND%20SRC:MED&resulttype=core&format=json

20 February 2020

author name string

Ricardo N Dos Santos

series ordinal

2

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:26205061%20AND%20SRC:MED&resulttype=core&format=json

20 February 2020

Glaucius Oliva

series ordinal

3

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:26205061%20AND%20SRC:MED&resulttype=core&format=json

20 February 2020

Adriano D Andricopulo

series ordinal

4

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:26205061%20AND%20SRC:MED&resulttype=core&format=json

20 February 2020

language of work or name

English

0 references

publication date

22 July 2015

4 references

19 September 2019

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:26205061%20AND%20SRC:MED&resulttype=core&format=json

20 February 2020

12 August 2020

22 August 2022

3 references

19 September 2019

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:26205061%20AND%20SRC:MED&resulttype=core&format=json

20 February 2020

12 August 2020

20

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:26205061%20AND%20SRC:MED&resulttype=core&format=json

20 February 2020

issue

7

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:26205061%20AND%20SRC:MED&resulttype=core&format=json

20 February 2020

page(s)

13384-13421

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:26205061%20AND%20SRC:MED&resulttype=core&format=json

Creative Commons Attribution

20 February 2020

copyright license

3 references

19 September 2019

12 August 2020

22 August 2022

0 references

Principles of early drug discovery

1 reference

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Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings

21 January 2018

1 reference

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21 January 2018

The Protein Data Bank

1 reference

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Structural genomics-impact on biomedicine and drug discovery

21 January 2018

1 reference

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Structure-based approach for the study of estrogen receptor binding affinity and subtype selectivity.

21 January 2018

1 reference

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Structure-based drug design to augment hit discovery

21 January 2018

1 reference

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Recent advances in ligand-based drug design: relevance and utility of the conformationally sampled pharmacophore approach.

21 January 2018

1 reference

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Ligand-based drug design methodologies in drug discovery process: an overview

21 January 2018

1 reference

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Combination of ligand- and structure-based methods in virtual screening

21 January 2018

1 reference

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Quantitative structure-activity relationships for a series of inhibitors of cruzain from Trypanosoma cruzi: molecular modeling, CoMFA and CoMSIA studies.

21 January 2018

1 reference

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Structure based design, synthesis, pharmacophore modeling, virtual screening, and molecular docking studies for identification of novel cyclophilin D inhibitors

21 January 2018

1 reference

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A very short history of structure-based design: how did we get here and where do we need to go?

21 January 2018

1 reference

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21 January 2018

1 reference

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Allosteric modulation of family C G-protein-coupled receptors: from molecular insights to therapeutic perspectives

21 January 2018

1 reference

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Integrating structure-based and ligand-based approaches for computational drug design

21 January 2018

1 reference

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Ligand-receptor interaction platforms and their applications for drug discovery.

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Multiple ligand-specific conformations of the β2-adrenergic receptor

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Structure-based drug screening for G-protein-coupled receptors

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Managing protein flexibility in docking and its applications

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Computer-aided drug-discovery techniques that account for receptor flexibility

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Molecular docking: a powerful approach for structure-based drug discovery

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Integrating virtual screening and combinatorial chemistry for accelerated drug discovery.

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Advances and challenges in protein-ligand docking

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Computer-aided drug discovery and development (CADDD): in silico-chemico-biological approach

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Challenges and advances in computational docking: 2009 in review

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Conformational sampling of bioactive molecules: a comparative study

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Protein-ligand docking: current status and future challenges

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

eHiTS: a new fast, exhaustive flexible ligand docking system

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

High quality binding modes in docking ligands to proteins.

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

FRED and HYBRID docking performance on standardized datasets.

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Surflex: fully automatic flexible molecular docking using a molecular similarity-based search engine

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

DOCK 4.0: Search strategies for automated molecular docking of flexible molecule databases

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Molecular docking algorithms

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Development and validation of a genetic algorithm for flexible docking

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Glide: a new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

A fast flexible docking method using an incremental construction algorithm.

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Hammerhead: fast, fully automated docking of flexible ligands to protein binding sites.

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

FLOG: a system to select 'quasi-flexible' ligands complementary to a receptor of known three-dimensional structure

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Rational automatic search method for stable docking models of protein and ligand.

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Flexible docking using Tabu search and an empirical estimate of binding affinity.

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

EADock: docking of small molecules into protein active sites with a multiobjective evolutionary optimization.

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

ICM?A new method for protein modeling and design: Applications to docking and structure prediction from the distorted native conformation

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

LigandFit: a novel method for the shape-directed rapid docking of ligands to protein active sites

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Detailed analysis of grid-based molecular docking: A case study of CDOCKER-A CHARMm-based MD docking algorithm.

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Empirical scoring functions for advanced protein-ligand docking with PLANTS.

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

MolDock: a new technique for high-accuracy molecular docking

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Variability in docking success rates due to dataset preparation

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Towards predictive ligand design with free-energy based computational methods?

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Scoring functions for protein-ligand docking

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Scoring functions and their evaluation methods for protein-ligand docking: recent advances and future directions.

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Docking ligands into flexible and solvated macromolecules. 5. Force-field-based prediction of binding affinities of ligands to proteins

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Docking and scoring in virtual screening for drug discovery: methods and applications

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Empirical scoring functions. II. The testing of an empirical scoring function for the prediction of ligand-receptor binding affinities and the use of Bayesian regression to improve the quality of the model.

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Empirical scoring functions: I. The development of a fast empirical scoring function to estimate the binding affinity of ligands in receptor complexes.

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

An iterative knowledge-based scoring function to predict protein-ligand interactions: I. Derivation of interaction potentials.

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Knowledge-based scoring function to predict protein-ligand interactions.

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Consensus scoring: A method for obtaining improved hit rates from docking databases of three-dimensional structures into proteins.

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Consensus scoring for protein-ligand interactions

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Further development and validation of empirical scoring functions for structure-based binding affinity prediction

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

GFscore: a general nonlinear consensus scoring function for high-throughput docking

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Supervised consensus scoring for docking and virtual screening.

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

SeleX-CS: a new consensus scoring algorithm for hit discovery and lead optimization

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Rapid context-dependent ligand desolvation in molecular docking

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Comparative evaluation of 11 scoring functions for molecular docking

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

MedusaScore: an accurate force field-based scoring function for virtual drug screening

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Predicting binding affinities of protein ligands from three-dimensional models: application to peptide binding to class I major histocompatibility proteins.

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

The development of a simple empirical scoring function to estimate the binding constant for a protein-ligand complex of known three-dimensional structure

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

SFCscore: scoring functions for affinity prediction of protein-ligand complexes.

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Towards an Integrated Description of Hydrogen Bonding and Dehydration: Decreasing False Positives in Virtual Screening with the HYDE Scoring Function

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Molecular recognition of the inhibitor AG-1343 by HIV-1 protease: conformationally flexible docking by evolutionary programming

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Evaluation of PMF scoring in docking weak ligands to the FK506 binding protein

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

An interaction-motif-based scoring function for protein-ligand docking

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

A machine learning approach to predicting protein-ligand binding affinity with applications to molecular docking

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Binding affinity prediction with property-encoded shape distribution signatures

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Statistical potential for modeling and ranking of protein-ligand interactions

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Theory and applications of covalent docking in drug discovery: merits and pitfalls

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

The resurgence of covalent drugs

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

CovalentDock: automated covalent docking with parameterized covalent linkage energy estimation and molecular geometry constraints

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Towards the development of universal, fast and highly accurate docking/scoring methods: a long way to go.

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Induced fit docking, and the use of QM/MM methods in docking

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

QM/MM approaches in medicinal chemistry research

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Improved protein-ligand docking using GOLD

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Covalent docking of large libraries for the discovery of chemical probes

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Covalent docking using autodock: Two-point attractor and flexible side chain methods

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Accommodating protein flexibility for structure-based drug design

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Molecular dynamics simulations of protein dynamics and their relevance to drug discovery

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Molecular dynamics simulations and drug discovery

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Combining docking and molecular dynamic simulations in drug design

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Predictive power of molecular dynamics receptor structures in virtual screening

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

CHARMM: A program for macromolecular energy, minimization, and dynamics calculations

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

The GROMOS software for biomolecular simulation: GROMOS05.

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Protein-ligand docking in the new millennium--a retrospective of 10 years in the field

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Virtual ligand screening: strategies, perspectives and limitations

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

A medicinal chemist's guide to molecular interactions

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Energetics of displacing water molecules from protein binding sites: consequences for ligand optimization

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Robust Classification of “Relevant” Water Molecules in Putative Protein Binding Sites

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Mapping the energetics of water-protein and water-ligand interactions with the "natural" HINT forcefield: predictive tools for characterizing the roles of water in biomolecules

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

The importance of being exhaustive. Optimization of bridging structural water molecules and water networks in models of biological systems

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Chapter 4: Protein interactions and disease

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Small-molecule inhibitors of protein-protein interactions: progressing towards the dream

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Reaching for high-hanging fruit in drug discovery at protein-protein interfaces

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Discovery of AMG 232, a potent, selective, and orally bioavailable MDM2-p53 inhibitor in clinical development

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Predicting druggable binding sites at the protein-protein interface.

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Q-SiteFinder: an energy-based method for the prediction of protein-ligand binding sites.

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

ANCHOR: a web server and database for analysis of protein-protein interaction binding pockets for drug discovery

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

FastContact: rapid estimate of contact and binding free energies

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Protein-protein docking dealing with the unknown

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

HADDOCK: a protein-protein docking approach based on biochemical or biophysical information

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Structure-based virtual screening: an overview

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Virtual screening methods that complement HTS.

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

The rise, fall and reinvention of combinatorial chemistry

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Integrating virtual screening in lead discovery

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Current trends in ligand-based virtual screening: molecular representations, data mining methods, new application areas, and performance evaluation

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

State-of-the-art in ligand-based virtual screening

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Computational methods in drug discovery

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Quantitative high-throughput screening: a titration-based approach that efficiently identifies biological activities in large chemical libraries

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

One concept, three implementations of 3D pharmacophore-based virtual screening: distinct coverage of chemical search space

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Molecule-pharmacophore superpositioning and pattern matching in computational drug design

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

A genetic algorithm for flexible molecular overlay and pharmacophore elucidation.

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

A fast new approach to pharmacophore mapping and its application to dopaminergic and benzodiazepine agonists.

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

GALAHAD: 1. pharmacophore identification by hypermolecular alignment of ligands in 3D.

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

LigandScout: 3-D pharmacophores derived from protein-bound ligands and their use as virtual screening filters

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Flexible alignment of small molecules

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

PHASE: a new engine for pharmacophore perception, 3D QSAR model development, and 3D database screening: 1. Methodology and preliminary results

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Extended electron distributions applied to the molecular mechanics of some intermolecular interactions.

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

PharmaGist: a webserver for ligand-based pharmacophore detection

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

ALADDIN: an integrated tool for computer-assisted molecular design and pharmacophore recognition from geometric, steric, and substructure searching of three-dimensional molecular structures

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Strategies for the determination of pharmacophoric 3D database queries

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Using a genetic algorithm to identify common structural features in sets of ligands.

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Superposition of three-dimensional chemical structures allowing for conformational flexibility by a hybrid method.

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Automated pharmacophore identification for large chemical data sets

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

LigBuilder: A Multi-Purpose Program for Structure-Based Drug Design

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Structure-based virtual screening for drug discovery: principles, applications and recent advances.

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Structure based virtual screening to identify selective phosphodiesterase 4B inhibitors.

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Recognizing pitfalls in virtual screening: a critical review

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Ligand docking and structure-based virtual screening in drug discovery

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Evaluation of the performance of 3D virtual screening protocols: RMSD comparisons, enrichment assessments, and decoy selection--what can we learn from earlier mistakes?

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Recommendations for evaluation of computational methods

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Freely accessible databases of commercial compounds for high- throughput virtual screenings

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

ZINC: a free tool to discover chemistry for biology

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

PubChem as a public resource for drug discovery

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

ChemSpider: An Online Chemical Information Resource

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

The ChEMBL bioactivity database: an update

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Development of a natural products database from the biodiversity of Brazil.

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

ChemBank: a small-molecule screening and cheminformatics resource database

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

DrugBank: a comprehensive resource for in silico drug discovery and exploration

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

BindingDB: a web-accessible database of experimentally determined protein-ligand binding affinities

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Acetylcholine binding protein (AChBP) as template for hierarchical in silico screening procedures to identify structurally novel ligands for the nicotinic receptors

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

UCSF Chimera--a visualization system for exploratory research and analysis

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

VMD: visual molecular dynamics

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

BALLView: a tool for research and education in molecular modeling

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

RASMOL: biomolecular graphics for all

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Phosphorylation of InhA inhibits mycolic acid biosynthesis and growth of Mycobacterium tuberculosis

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

InhA, a target of the antituberculous drug isoniazid, is involved in a mycobacterial fatty acid elongation system, FAS-II

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Discovery of new inhibitors of Mycobacterium tuberculosis InhA enzyme using virtual screening and a 3D-pharmacophore-based approach.

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Efficient generation, storage, and manipulation of fully flexible pharmacophore multiplets and their use in 3-D similarity searching

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

The proteasome: structure, function, and role in the cell

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Proteasome inhibitors with pyrazole scaffolds from structure-based virtual screening.

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Signal transducer and activator of transcription (STAT) signalling and T-cell lymphomas.

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

STAT3 suppresses transcription of proapoptotic genes in cancer cells with the involvement of its N-terminal domain

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Identification of a New Series of STAT3 Inhibitors by Virtual Screening

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

The serine/threonine kinase Pim-1

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Pim kinases in cancer: diagnostic, prognostic and treatment opportunities

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Discovery of novel Pim-1 kinase inhibitors by a hierarchical multistage virtual screening approach based on SVM model, pharmacophore, and molecular docking

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Biochemistry and molecular cell biology of diabetic complications

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Role of aldose reductase and oxidative damage in diabetes and the consequent potential for therapeutic options

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Discovery of new selective human aldose reductase inhibitors through virtual screening multiple binding pocket conformations

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Selective COX-1 inhibition: A therapeutic target to be reconsidered.

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Aggravation of Alzheimer's disease due to the COX-2-mediated reciprocal regulation of IL-1β and Aβ between glial and neuron cells

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Beta-amyloid peptides induce mitochondrial dysfunction and oxidative stress in astrocytes and death of neurons through activation of NADPH oxidase.

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Inflammation in Alzheimer disease-a brief review of the basic science and clinical literature

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Design, synthesis and in vitro study of 5,6-diaryl-1,2,4-triazine-3-ylthioacetate derivatives as COX-2 and β-amyloid aggregation inhibitors.

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Distributed automated docking of flexible ligands to proteins: Parallel applications of AutoDock 2.4

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

New and Original pKaPrediction Method Using Grid Molecular Interaction Fields

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES200713384

Three-dimensional quantitative structure-activity relationship (QSAR) and receptor mapping of cytochrome P-450(14 alpha DM) inhibiting azole antifungal agents

21 January 2018

1 reference

12 December 2020

Database screening for HIV protease ligands: the influence of binding-site conformation and representation on ligand selectivity

1 reference

12 December 2020

Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings

1 reference

12 December 2020

A New Concept for Multidimensional Selection of Ligand Conformations (MultiSelect) and Multidimensional Scoring (MultiScore) of Protein−Ligand Binding Affinities

1 reference

12 December 2020

EUDOC: a computer program for identification of drug interaction sites in macromolecules and drug leads from chemical databases

1 reference

12 December 2020

LigScore: a novel scoring function for predicting binding affinities

1 reference

12 December 2020

Synthetic and computer assisted analysis of the pharmacophore for agonists at benzodiazepine receptors

1 reference

12 December 2020

Role of binding entropy in the refinement of protein-ligand docking predictions: analysis based on the use of 11 scoring functions

1 reference

12 December 2020

GlamDock: development and validation of a new docking tool on several thousand protein-ligand complexes

1 reference

12 December 2020

Large-scale systematic analysis of 2D fingerprint methods and parameters to improve virtual screening enrichments

1 reference

12 December 2020

Computer-aided drug design platform using PyMOL

1 reference

12 December 2020

Evaluation of docking calculations on X-ray structures using CONSENSUS-DOCK

1 reference

12 December 2020

High-throughput molecular dynamics: the powerful new tool for drug discovery

1 reference

12 December 2020

Docking of thiopurine derivatives to human serum albumin and binding site analysis with Molegro Virtual Docker

1 reference

12 December 2020

10.3390/MOLECULES200713384

Identifiers

DOI

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:26205061%20AND%20SRC:MED&resulttype=core&format=json

OpenCitations bibliographic resource ID

20 February 2020

3928535

1 reference

Consolidated OpenCitations Corpus – April 2017

OpenCitations bibliographic resource ID

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:26205061%20AND%20SRC:MED&resulttype=core&format=json

20 February 2020

PubMed publication ID

26205061

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:26205061%20AND%20SRC:MED&resulttype=core&format=json