(Q90619385)

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:30563329%20AND%20SRC:MED&resulttype=core&format=json

15 April 2020

title

Development and Testing of Druglike Screening Libraries (English)

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:30563329%20AND%20SRC:MED&resulttype=core&format=json

15 April 2020

1

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:30563329%20AND%20SRC:MED&resulttype=core&format=json

15 April 2020

Xiang-Qun Xie

series ordinal

3

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:30563329%20AND%20SRC:MED&resulttype=core&format=json

15 April 2020

author name string

Yubin Ge

series ordinal

2

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:30563329%20AND%20SRC:MED&resulttype=core&format=json

15 April 2020

publication date

3 January 2019

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:30563329%20AND%20SRC:MED&resulttype=core&format=json

Journal of Chemical Information and Modeling

15 April 2020

published in

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:30563329%20AND%20SRC:MED&resulttype=core&format=json

15 April 2020

volume

59

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:30563329%20AND%20SRC:MED&resulttype=core&format=json

15 April 2020

issue

1

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:30563329%20AND%20SRC:MED&resulttype=core&format=json

15 April 2020

page(s)

53-65

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:30563329%20AND%20SRC:MED&resulttype=core&format=json

The properties of known drugs. 1. Molecular frameworks

15 April 2020

cites work

1 reference

12 December 2020

Polar molecular surface as a dominating determinant for oral absorption and brain penetration of drugs

1 reference

12 December 2020

Calculating structures and free energies of complex molecules: combining molecular mechanics and continuum models

1 reference

12 December 2020

Protein-based virtual screening of chemical databases. 1. Evaluation of different docking/scoring combinations.

1 reference

12 December 2020

Classification of kinase inhibitors using BCUT descriptors

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

Comparison of the NCI open database with seven large chemical structural databases.

1 reference

12 December 2020

The protein kinase complement of the human genome

1 reference

12 December 2020

A comparison of physiochemical property profiles of development and marketed oral drugs

1 reference

12 December 2020

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

1 reference

12 December 2020

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

1 reference

12 December 2020

Chemical space and biology

1 reference

12 December 2020

Hierarchical database screenings for HIV-1 reverse transcriptase using a pharmacophore model, rigid docking, solvation docking, and MM-PB/SA.

1 reference

12 December 2020

Validation and use of the MM-PBSA approach for drug discovery

1 reference

12 December 2020

Diversity in medicinal chemistry space

1 reference

12 December 2020

Development and virtual screening of target libraries

1 reference

12 December 2020

Predicting compound selectivity by self-organizing maps: cross-activities of metabotropic glutamate receptor antagonists.

1 reference

12 December 2020

Recent advances in computational prediction of drug absorption and permeability in drug discovery

1 reference

12 December 2020

Can MM-PBSA calculations predict the specificities of protein kinase inhibitors?

1 reference

12 December 2020

"Bayes affinity fingerprints" improve retrieval rates in virtual screening and define orthogonal bioactivity space: when are multitarget drugs a feasible concept?

1 reference

12 December 2020

Comparison of Shape-Matching and Docking as Virtual Screening Tools

1 reference

12 December 2020

ADME evaluation in drug discovery. 7. Prediction of oral absorption by correlation and classification

1 reference

12 December 2020

ADME evaluation in drug discovery. 6. Can oral bioavailability in humans be effectively predicted by simple molecular property-based rules?

1 reference

12 December 2020

TMACC: interpretable correlation descriptors for quantitative structure-activity relationships.

1 reference

12 December 2020

DrugBank: a knowledgebase for drugs, drug actions and drug targets

1 reference

12 December 2020

New directions in library design and analysis

1 reference

12 December 2020

Self-organizing maps in drug discovery: compound library design, scaffold-hopping, repurposing

1 reference

12 December 2020

Plate-based diversity selection based on empirical HTS data to enhance the number of hits and their chemical diversity

1 reference

12 December 2020

Drug and drug candidate building block analysis

1 reference

12 December 2020

G Protein-Coupled Receptors: target-based in silico screening

1 reference

12 December 2020

Extended-connectivity fingerprints

1 reference

12 December 2020

Emerging principles in protease-based drug discovery

1 reference

12 December 2020

Assessing the performance of the MM/PBSA and MM/GBSA methods. 1. The accuracy of binding free energy calculations based on molecular dynamics simulations

1 reference

12 December 2020

Residue preference mapping of ligand fragments in the Protein Data Bank

1 reference

12 December 2020

Compound acquisition and prioritization algorithm for constructing structurally diverse compound libraries

1 reference

12 December 2020

Pharmacophore modelling: a forty year old approach and its modern synergies

1 reference

12 December 2020

Exploiting PubChem for Virtual Screening

1 reference

12 December 2020

Normalizing molecular docking rankings using virtually generated decoys

1 reference

12 December 2020

ChEMBL: a large-scale bioactivity database for drug discovery

1 reference

12 December 2020

Mining the ChEMBL database: an efficient chemoinformatics workflow for assembling an ion channel-focused screening library

1 reference

12 December 2020

ZINC: a free tool to discover chemistry for biology

1 reference

12 December 2020

De novo design: balancing novelty and confined chemical space

1 reference

12 December 2020

A novel chemometric method for the prediction of human oral bioavailability

1 reference

12 December 2020

Hierarchical virtual screening for the discovery of new molecular scaffolds in antibacterial hit identification

1 reference

12 December 2020

Ion channels as therapeutic targets: a drug discovery perspective

1 reference

12 December 2020

Discovery of novel antimalarial compounds enabled by QSAR-based virtual screening

1 reference

12 December 2020

Approaches to virtual screening and screening library selection.

1 reference

12 December 2020

TargetHunter: an in silico target identification tool for predicting therapeutic potential of small organic molecules based on chemogenomic database

1 reference

12 December 2020

Regulation of G protein-coupled receptors by allosteric ligands

1 reference

12 December 2020

Use of natural products as chemical library for drug discovery and network pharmacology

1 reference

12 December 2020

Methods and applications of structure based pharmacophores in drug discovery

1 reference

12 December 2020

Chemical graphs, molecular matrices and topological indices in chemoinformatics and quantitative structure-activity relationships

1 reference

12 December 2020

Searching for recursively defined generic chemical patterns in nonenumerated fragment spaces

1 reference

12 December 2020

Exploring the biologically relevant chemical space for drug discovery.

1 reference

12 December 2020

1 reference

12 December 2020

DrugBank 4.0: shedding new light on drug metabolism

1 reference

12 December 2020

How diverse are diversity assessment methods? A comparative analysis and benchmarking of molecular descriptor space

1 reference

12 December 2020

A rotation-translation invariant molecular descriptor of partial charges and its use in ligand-based virtual screening

1 reference

12 December 2020

Design of a general-purpose European compound screening library for EU-OPENSCREEN.

1 reference

12 December 2020

Hierarchical virtual screening approaches in small molecule drug discovery

1 reference

12 December 2020

Ligand biological activity predictions using fingerprint-based artificial neural networks (FANN-QSAR).

1 reference

12 December 2020

Structural insight into tetrameric hTRPV1 from homology modeling, molecular docking, molecular dynamics simulation, virtual screening, and bioassay validations

1 reference

12 December 2020

Small-molecule inhibitors targeting INK4 protein p18(INK4C) enhance ex vivo expansion of haematopoietic stem cells

1 reference

12 December 2020

Properties of protein drug target classes

1 reference

12 December 2020

3D-QSAR Based Pharmacophore Modeling and Virtual Screening for Identification of Novel G Protein-Coupled Receptor40 Agonists

1 reference

12 December 2020

Building a virtual ligand screening pipeline using free software: a survey

1 reference

12 December 2020

Therapeutic target database update 2016: enriched resource for bench to clinical drug target and targeted pathway information

1 reference

12 December 2020

A reliable computational workflow for the selection of optimal screening libraries

1 reference

12 December 2020

A graph-based approach to construct target-focused libraries for virtual screening

1 reference

12 December 2020

USR-VS: a web server for large-scale prospective virtual screening using ultrafast shape recognition techniques

1 reference

12 December 2020

Virtual Screening Approaches towards the Discovery of Toll-Like Receptor Modulators

1 reference

12 December 2020

Combined QSAR-based virtual screening and fluorescence binding assay to identify natural product mediators of Interferon Regulatory Factor 7 (IRF-7) in pulmonary infection

1 reference

12 December 2020

Benchmark of four popular virtual screening programs: construction of the active/decoy dataset remains a major determinant of measured performance

1 reference

12 December 2020

Computational methods in drug discovery.

1 reference

12 December 2020

Deep-Learning-Based Drug-Target Interaction Prediction

1 reference

12 December 2020

PubChem BioAssay: A Decade's Development toward Open High-Throughput Screening Data Sharing

1 reference

12 December 2020

Integrated In Silico Fragment-Based Drug Design: Case Study with Allosteric Modulators on Metabotropic Glutamate Receptor 5.

1 reference

12 December 2020

QSAR-Based Virtual Screening: Advances and Applications in Drug Discovery

1 reference

12 December 2020

Structure-based virtual screening for fragment-like ligands of the G protein-coupled histamine H4 receptor

1 reference

20 December 2021

https://opencitations.net/index/coci/api/v1/references/10.1021/ACS.JCIM.8B00537

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

1 reference

20 December 2021

https://opencitations.net/index/coci/api/v1/references/10.1021/ACS.JCIM.8B00537

Recent Advances in Free Energy Calculations with a Combination of Molecular Mechanics and Continuum Models

1 reference

20 December 2021

https://opencitations.net/index/coci/api/v1/references/10.1021/ACS.JCIM.8B00537

Identifiers

DOI

10.1021/ACS.JCIM.8B00537

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:30563329%20AND%20SRC:MED&resulttype=core&format=json

15 April 2020

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:30563329%20AND%20SRC:MED&resulttype=core&format=json

15 April 2020

PubMed publication ID

30563329

1 reference