(Q37696666)

22 August 2017

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title

Troubleshooting computational methods in drug discovery (English)

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22 August 2017

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2

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22 August 2017

Sandhya Kortagere

1

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22 August 2017

publication date

20 February 2010

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Journal of Pharmacological and Toxicological Methods

22 August 2017

published in

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22 August 2017

volume

61

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22 August 2017

issue

2

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22 August 2017

page(s)

67-75

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A data base for partition of volatile organic compounds and drugs from blood/plasma/serum to brain, and an LFER analysis of the data

22 August 2017

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Harmonic dynamics of proteins: normal modes and fluctuations in bovine pancreatic trypsin inhibitor

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Predicting inhibitors of acetylcholinesterase by regression and classification machine learning approaches with combinations of molecular descriptors.

7 January 2021

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Shape signatures: new descriptors for predicting cardiotoxicity in silico

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Progressive docking: a hybrid QSAR/docking approach for accelerating in silico high throughput screening

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7 January 2021

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Predicting aqueous solubility from structure

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Novel inhibitors of human organic cation/carnitine transporter (hOCTN2) via computational modeling and in vitro testing

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Evaluation of molecular docking using polynomial empirical scoring functions

7 January 2021

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A Stepwise Approach for Defining the Applicability Domain of SAR and QSAR Models

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Computational methods in developing quantitative structure-activity relationships (QSAR): a review

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7 January 2021

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In vitro and pharmacophore-based discovery of novel hPEPT1 inhibitors

7 January 2021

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Computational discovery of novel low micromolar human pregnane X receptor antagonists

7 January 2021

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In silico pharmacology for drug discovery: applications to targets and beyond

7 January 2021

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In silico pharmacology for drug discovery: methods for virtual ligand screening and profiling

7 January 2021

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Evolution of pharmacologic specificity in the pregnane X receptor

7 January 2021

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Present and future in vitro approaches for drug metabolism.

7 January 2021

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A turning point for blood-brain barrier modeling.

7 January 2021

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Progress in predicting human ADME parameters in silico

7 January 2021

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Precompetitive preclinical ADME/Tox data: set it free on the web to facilitate computational model building and assist drug development

7 January 2021

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Multi-parameter phenotypic profiling: using cellular effects to characterize small-molecule compounds

7 January 2021

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https://api.crossref.org/works/10.1016%2FJ.VASCN.2010.02.005

Assessing scoring functions for protein-ligand interactions

7 January 2021

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https://api.crossref.org/works/10.1016%2FJ.VASCN.2010.02.005

Dynamics of a small globular protein in terms of low-frequency vibrational modes

7 January 2021

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https://api.crossref.org/works/10.1016%2FJ.VASCN.2010.02.005

Statistical potentials and scoring functions applied to protein-ligand binding

7 January 2021

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Approaches to the description and prediction of the binding affinity of small-molecule ligands to macromolecular receptors

7 January 2021

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https://api.crossref.org/works/10.1016%2FJ.VASCN.2010.02.005

A decade of fragment-based drug design: strategic advances and lessons learned

7 January 2021

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https://api.crossref.org/works/10.1016%2FJ.VASCN.2010.02.005

Establishment of a human in vitro model of the outer blood-retinal barrier

7 January 2021

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https://api.crossref.org/works/10.1016%2FJ.VASCN.2010.02.005

Induction of drug metabolism: the role of nuclear receptors.

7 January 2021

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https://api.crossref.org/works/10.1016%2FJ.VASCN.2010.02.005

Molecular complexity and its impact on the probability of finding leads for drug discovery

7 January 2021

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Ligand binding affinity prediction by linear interaction energy methods

7 January 2021

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Analysis of mechanistic pathway models in drug discovery: p38 pathway

7 January 2021

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Utility of homology models in the drug discovery process.

7 January 2021

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Comparative molecular field analysis (CoMFA) model using a large diverse set of natural, synthetic and environmental chemicals for binding to the androgen receptor

7 January 2021

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7 January 2021

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Network pharmacology: the next paradigm in drug discovery

7 January 2021

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ADME evaluation in drug discovery. 5. Correlation of Caco-2 permeation with simple molecular properties.

7 January 2021

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Synthesis and quantitative structure-activity relationships of N-(1-benzylpiperidin-4-yl)phenylacetamides and related analogues as potent and selective sigma1 receptor ligands.

7 January 2021

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Physiochemical drug properties associated with in vivo toxicological outcomes

7 January 2021

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7 January 2021

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Computational mapping tools for drug discovery

7 January 2021

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Methods for predicting human drug metabolism

7 January 2021

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The many roles of computation in drug discovery

7 January 2021

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https://api.crossref.org/works/10.1016%2FJ.VASCN.2010.02.005

Prediction of drug solubility from structure

7 January 2021

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https://api.crossref.org/works/10.1016%2FJ.VASCN.2010.02.005

The toxicity data landscape for environmental chemicals

7 January 2021

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https://api.crossref.org/works/10.1016%2FJ.VASCN.2010.02.005

A comparative molecular field analysis (CoMFA) study using semiempirical, density functional, ab initio methods and pharmacophore derivation using DISCOtech on sigma 1 ligands

7 January 2021

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https://api.crossref.org/works/10.1016%2FJ.VASCN.2010.02.005

Artificial neural network models for prediction of intestinal permeability of oligopeptides

7 January 2021

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https://api.crossref.org/works/10.1016%2FJ.VASCN.2010.02.005

Relating protein pharmacology by ligand chemistry

7 January 2021

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https://api.crossref.org/works/10.1016%2FJ.VASCN.2010.02.005

Predicting new molecular targets for known drugs

7 January 2021

1 reference

https://api.crossref.org/works/10.1016%2FJ.VASCN.2010.02.005

Pharmacophore modeling in drug discovery and development: an overview

7 January 2021

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https://api.crossref.org/works/10.1016%2FJ.VASCN.2010.02.005

Evaluation of docking performance: comparative data on docking algorithms

7 January 2021

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https://api.crossref.org/works/10.1016%2FJ.VASCN.2010.02.005

New predictive models for blood-brain barrier permeability of drug-like molecules

7 January 2021

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https://api.crossref.org/works/10.1016%2FJ.VASCN.2010.02.005

Hybrid scoring and classification approaches to predict human pregnane X receptor activators

7 January 2021

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https://api.crossref.org/works/10.1016%2FJ.VASCN.2010.02.005

Development and application of hybrid structure based method for efficient screening of ligands binding to G-protein coupled receptors

7 January 2021

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https://api.crossref.org/works/10.1016%2FJ.VASCN.2010.02.005

Application of a Theory of Enzyme Specificity to Protein Synthesis

7 January 2021

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https://api.crossref.org/works/10.1016%2FJ.VASCN.2010.02.005

FAF-Drugs2: free ADME/tox filtering tool to assist drug discovery and chemical biology projects

7 January 2021

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https://api.crossref.org/works/10.1016%2FJ.VASCN.2010.02.005

Prediction of protein-ligand interactions. Docking and scoring: successes and gaps

7 January 2021

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https://api.crossref.org/works/10.1016%2FJ.VASCN.2010.02.005

Computational methods for the structural alignment of molecules

7 January 2021

1 reference

https://api.crossref.org/works/10.1016%2FJ.VASCN.2010.02.005

Structural modelling of the human drug-metabolizing cytochromes P450.

7 January 2021

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https://api.crossref.org/works/10.1016%2FJ.VASCN.2010.02.005

Machine learning approaches for predicting compounds that interact with therapeutic and ADMET related proteins

7 January 2021

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https://api.crossref.org/works/10.1016%2FJ.VASCN.2010.02.005

Drug resistance in brain diseases and the role of drug efflux transporters.

7 January 2021

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https://api.crossref.org/works/10.1016%2FJ.VASCN.2010.02.005

Energetic analysis of fragment docking and application to structure-based pharmacophore hypothesis generation

7 January 2021

1 reference

https://api.crossref.org/works/10.1016%2FJ.VASCN.2010.02.005

Critical review of the role of HTS in drug discovery

7 January 2021

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https://api.crossref.org/works/10.1016%2FJ.VASCN.2010.02.005

Graphical model for estimating oral bioavailability of drugs in humans and other species from their Caco-2 permeability and in vitro liver enzyme metabolic stability rates

7 January 2021

1 reference

https://api.crossref.org/works/10.1016%2FJ.VASCN.2010.02.005

Overcoming the inadequacies or limitations of experimental structures as drug targets by using computational modeling tools and molecular dynamics simulations

7 January 2021

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https://api.crossref.org/works/10.1016%2FJ.VASCN.2010.02.005

Chemogenomics: a discipline at the crossroad of high throughput technologies, biomarker research, combinatorial chemistry, genomics, cheminformatics, bioinformatics and artificial intelligence

7 January 2021

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https://api.crossref.org/works/10.1016%2FJ.VASCN.2010.02.005

Three-dimensional structure-activity relationships

7 January 2021

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https://api.crossref.org/works/10.1016%2FJ.VASCN.2010.02.005

Pregnane X receptor: promiscuous regulator of detoxification pathways

7 January 2021

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https://api.crossref.org/works/10.1016%2FJ.VASCN.2010.02.005

Machine learning in virtual screening.

7 January 2021

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https://api.crossref.org/works/10.1016%2FJ.VASCN.2010.02.005

Hologram QSAR model for the prediction of human oral bioavailability

7 January 2021

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https://api.crossref.org/works/10.1016%2FJ.VASCN.2010.02.005

Molecular recognition and drug-lead identification: what can molecular simulations tell us?

7 January 2021

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https://api.crossref.org/works/10.1016%2FJ.VASCN.2010.02.005

High-performance drug discovery: computational screening by combining docking and molecular dynamics simulations

7 January 2021

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https://api.crossref.org/works/10.1016%2FJ.VASCN.2010.02.005

Integrating virtual screening in lead discovery

7 January 2021

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https://api.crossref.org/works/10.1016%2FJ.VASCN.2010.02.005

7 January 2021

Systems chemical biology

1 reference

https://api.crossref.org/works/10.1016%2FJ.VASCN.2010.02.005

Quantitative structure-activity relationship methods: perspectives on drug discovery and toxicology

7 January 2021

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https://api.crossref.org/works/10.1016%2FJ.VASCN.2010.02.005

A guide to template based structure prediction.

7 January 2021

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https://api.crossref.org/works/10.1016%2FJ.VASCN.2010.02.005

Development and virtual screening of target libraries

7 January 2021

1 reference

https://api.crossref.org/works/10.1016%2FJ.VASCN.2010.02.005

Database resources of the National Center for Biotechnology Information

7 January 2021

1 reference

https://api.crossref.org/works/10.1016%2FJ.VASCN.2010.02.005

Electrostatic contributions to molecular free energies in solution

7 January 2021

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https://api.crossref.org/works/10.1016%2FJ.VASCN.2010.02.005

Improving the accuracy of PSI-BLAST protein database searches with composition-based statistics and other refinements

7 January 2021

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https://api.crossref.org/works/10.1016%2FJ.VASCN.2010.02.005

Gaining insight into off-target mediated effects of drug candidates with a comprehensive systems chemical biology analysis.

7 January 2021

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https://api.crossref.org/works/10.1016%2FJ.VASCN.2010.02.005

Mapping adverse drug reactions in chemical space.

7 January 2021

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https://api.crossref.org/works/10.1016%2FJ.VASCN.2010.02.005

General atomic and molecular electronic structure system

7 January 2021

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https://api.crossref.org/works/10.1016%2FJ.VASCN.2010.02.005

Quantitative structure-activity relationship models for prediction of estrogen receptor binding affinity of structurally diverse chemicals

7 January 2021

1 reference

https://api.crossref.org/works/10.1016%2FJ.VASCN.2010.02.005

Library design for fragment based screening

7 January 2021

1 reference

https://api.crossref.org/works/10.1016%2FJ.VASCN.2010.02.005

Binding site characteristics in structure-based virtual screening: evaluation of current docking tools

7 January 2021

1 reference

https://api.crossref.org/works/10.1016%2FJ.VASCN.2010.02.005

Modeling cellular machinery through biological network comparison

7 January 2021

1 reference

https://api.crossref.org/works/10.1016%2FJ.VASCN.2010.02.005

7 January 2021

1 reference

https://api.crossref.org/works/10.1016%2FJ.VASCN.2010.02.005

Virtual screening of chemical libraries

7 January 2021

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https://api.crossref.org/works/10.1016%2FJ.VASCN.2010.02.005

Recent Developments of the Chemistry Development Kit (CDK) - An Open-Source Java Library for Chemo- and Bioinformatics

7 January 2021

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https://api.crossref.org/works/10.1016%2FJ.VASCN.2010.02.005

Pharmacophore-based virtual screening

7 January 2021

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https://api.crossref.org/works/10.1016%2FJ.VASCN.2010.02.005

Conformational flexibility models for the receptor in structure based drug design.

7 January 2021

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https://api.crossref.org/works/10.1016%2FJ.VASCN.2010.02.005

Can we estimate the accuracy of ADME-Tox predictions?

7 January 2021

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https://api.crossref.org/works/10.1016%2FJ.VASCN.2010.02.005

Critical assessment of QSAR models of environmental toxicity against Tetrahymena pyriformis: focusing on applicability domain and overfitting by variable selection

7 January 2021

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https://api.crossref.org/works/10.1016%2FJ.VASCN.2010.02.005

The road map to oral bioavailability: an industrial perspective

7 January 2021

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https://api.crossref.org/works/10.1016%2FJ.VASCN.2010.02.005

Structure-activity relationship approaches and applications

7 January 2021

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https://api.crossref.org/works/10.1016%2FJ.VASCN.2010.02.005

Do active site conformations of small ligands correspond to low free-energy solution structures?

7 January 2021

1 reference

https://api.crossref.org/works/10.1016%2FJ.VASCN.2010.02.005

Free resources to assist structure-based virtual ligand screening experiments

7 January 2021

1 reference

https://api.crossref.org/works/10.1016%2FJ.VASCN.2010.02.005

Prediction of aqueous solubility based on large datasets using several QSPR models utilizing topological structure representation.

7 January 2021

1 reference

https://api.crossref.org/works/10.1016%2FJ.VASCN.2010.02.005

Connecting synthetic chemistry decisions to cell and genome biology using small-molecule phenotypic profiling

7 January 2021

1 reference

https://api.crossref.org/works/10.1016%2FJ.VASCN.2010.02.005

Aqueous solubility prediction based on weighted atom type counts and solvent accessible surface areas

7 January 2021

1 reference

https://api.crossref.org/works/10.1016%2FJ.VASCN.2010.02.005

Genetic algorithm-optimized QSPR models for bioavailability, protein binding, and urinary excretion.

7 January 2021

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https://api.crossref.org/works/10.1016%2FJ.VASCN.2010.02.005

Automatic atom type and bond type perception in molecular mechanical calculations

7 January 2021

1 reference

https://api.crossref.org/works/10.1016%2FJ.VASCN.2010.02.005

Comparative evaluation of 11 scoring functions for molecular docking

7 January 2021

1 reference

https://api.crossref.org/works/10.1016%2FJ.VASCN.2010.02.005

A critical assessment of docking programs and scoring functions

7 January 2021

1 reference

https://api.crossref.org/works/10.1016%2FJ.VASCN.2010.02.005

Prediction of blood-brain partitioning and human serum albumin binding based on COSMO-RS sigma-moments

7 January 2021

1 reference

https://api.crossref.org/works/10.1016%2FJ.VASCN.2010.02.005

Internet-based tools for communication and collaboration in chemistry

7 January 2021

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https://api.crossref.org/works/10.1016%2FJ.VASCN.2010.02.005

Reverse fingerprinting and mutual information-based activity labeling and scoring (MIBALS).

7 January 2021

1 reference

https://api.crossref.org/works/10.1016%2FJ.VASCN.2010.02.005

Computational tools for protein modeling.

7 January 2021

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https://api.crossref.org/works/10.1016%2FJ.VASCN.2010.02.005

Integrating high-content screening and ligand-target prediction to identify mechanism of action

7 January 2021

1 reference

https://api.crossref.org/works/10.1016%2FJ.VASCN.2010.02.005

QSAR modeling of the blood-brain barrier permeability for diverse organic compounds

7 January 2021

1 reference

https://api.crossref.org/works/10.1016%2FJ.VASCN.2010.02.005

Computational models for drug inhibition of the human apical sodium-dependent bile acid transporter

7 January 2021

1 reference

https://api.crossref.org/works/10.1016%2FJ.VASCN.2010.02.005

10.1016/J.VASCN.2010.02.005

7 January 2021

Identifiers

DOI

1 reference

22 August 2017

1 reference