(Q34754631)

4 August 2017

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title

Lead discovery using molecular docking (English)

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4 August 2017

4

John J Irwin

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Brian K. Shoichet

series ordinal

1

object named as

Brian K Shoichet

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author name string

Susan L McGovern

series ordinal

2

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PubMed ID

12133718

4 August 2017

Binqing Wei

series ordinal

3

1 reference

4 August 2017

1 August 2002

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Current Opinion in Chemical Biology

4 August 2017

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4 August 2017

6

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4 August 2017

439-446

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4 August 2017

4

1 reference

Molecular docking and high-throughput screening for novel inhibitors of protein tyrosine phosphatase-1B.

4 August 2017

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2802%2900339-3

7 January 2021

Inhibitors of dihydrodipicolinate reductase, a key enzyme of the diaminopimelate pathway of Mycobacterium tuberculosis.

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2802%2900339-3

7 January 2021

Subnanomolar Inhibitors from Computer Screening: A Model Study Using Human Carbonic Anhydrase II

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2802%2900339-3

7 January 2021

Structure-based generation of a new class of potent Cdk4 inhibitors: new de novo design strategy and library design

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2802%2900339-3

7 January 2021

A new target for shigellosis: rational design and crystallographic studies of inhibitors of tRNA-guanine transglycosylase

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2802%2900339-3

7 January 2021

Predicting the structure of protein complexes: a step in the right direction

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2802%2900339-3

7 January 2021

Predicting and harnessing protein flexibility in the design of species-specific inhibitors of thymidylate synthase1,21Escherichia coli thymidylate synthase numbering is used unless otherwise noted.2PDB coordinates have been deposited with the RCSB wi

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2802%2900339-3

7 January 2021

In silico discovery of novel retinoic acid receptor agonist structures

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2802%2900339-3

7 January 2021

Discovery of small-molecule inhibitors of Bcl-2 through structure-based computer screening

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2802%2900339-3

7 January 2021

Discovery of novel aldose reductase inhibitors using a protein structure-based approach: 3D-database search followed by design and synthesis.

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2802%2900339-3

7 January 2021

Discovery of a novel serine protease inhibitor utilizing a structure-based and experimental selection of fragments technique

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2802%2900339-3

7 January 2021

PRO_SELECT: combining structure-based drug design and array-based chemistry for rapid lead discovery. 2. The development of a series of highly potent and selective factor Xa inhibitors

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2802%2900339-3

7 January 2021

Novel inhibitors of DNA gyrase: 3D structure based biased needle screening, hit validation by biophysical methods, and 3D guided optimization. A promising alternative to random screening

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2802%2900339-3

7 January 2021

Combinatorial computational method gives new picomolar ligands for a known enzyme

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2802%2900339-3

7 January 2021

Use of MCSS to design small targeted libraries: application to picornavirus ligands.

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2802%2900339-3

7 January 2021

A fast algorithm for searching for molecules containing a pharmacophore in very large virtual combinatorial libraries

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2802%2900339-3

7 January 2021

Virtual screening of combinatorial libraries across a gene family: in search of inhibitors of Giardia lamblia guanine phosphoribosyltransferase

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2802%2900339-3

7 January 2021

Design, docking, and evaluation of multiple libraries against multiple targets

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2802%2900339-3

7 January 2021

Virtual screening—an overview

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2802%2900339-3

7 January 2021

High-throughput docking for lead generation

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2802%2900339-3

7 January 2021

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

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2802%2900339-3

7 January 2021

Efficient electrostatic solvation model for protein-fragment docking

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2802%2900339-3

7 January 2021

Ligand-receptor docking with the Mining Minima optimizer.

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2802%2900339-3

7 January 2021

FlexE: efficient molecular docking considering protein structure variations.

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2802%2900339-3

7 January 2021

Automated docking to multiple target structures: incorporation of protein mobility and structural water heterogeneity in AutoDock

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2802%2900339-3

7 January 2021

Molecular docking to ensembles of protein structures

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2802%2900339-3

7 January 2021

Solvation energy density occlusion approximation for evaluation of desolvation penalties in biomolecular interactions

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2802%2900339-3

7 January 2021

Analysis of knowledge-based protein-ligand potentials using a self-consistent method

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2802%2900339-3

7 January 2021

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

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2802%2900339-3

7 January 2021

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

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2802%2900339-3

7 January 2021

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

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2802%2900339-3

7 January 2021

Evaluation of docking functions for protein-ligand docking

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2802%2900339-3

7 January 2021

Consensus scoring for ligand/protein interactions

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2802%2900339-3

7 January 2021

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

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2802%2900339-3

7 January 2021

Protein structure prediction.

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2802%2900339-3

7 January 2021

Structure-based approach for the discovery of bis-benzamidines as novel inhibitors of matriptase

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2802%2900339-3

7 January 2021

Design of selective and soluble inhibitors of tumor necrosis factor-alpha converting enzyme (TACE).

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2802%2900339-3

7 January 2021

Homology modeling using multiple molecular dynamics simulations and docking studies of the human androgen receptor ligand binding domain bound to testosterone and nonsteroidal ligands.

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2802%2900339-3

7 January 2021

Structure-based design of an osteoclast-selective, nonpeptide src homology 2 inhibitor with in vivo antiresorptive activity

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2802%2900339-3

7 January 2021

Docking ligands onto binding site representations derived from proteins built by homology modelling.

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2802%2900339-3

7 January 2021

Comparative protein structure modeling of genes and genomes

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2802%2900339-3

7 January 2021

Development of a virtual screening method for identification of "frequent hitters" in compound libraries

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2802%2900339-3

7 January 2021

Simple selection criteria for drug-like chemical matter

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2802%2900339-3

7 January 2021

Improving the odds in discriminating "drug-like" from "non drug-like" compounds.

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2802%2900339-3

7 January 2021

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2802%2900339-3

7 January 2021

General topological patterns of known drugs

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2802%2900339-3

7 January 2021

Drug-like index: a new approach to measure drug-like compounds and their diversity

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2802%2900339-3

7 January 2021

Property distribution of drug-related chemical databases.

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2802%2900339-3

7 January 2021

A Common Mechanism Underlying Promiscuous Inhibitors from Virtual and High-Throughput Screening

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2802%2900339-3

7 January 2021

Discovery of a new inhibitor lead of adenovirus proteinase: steps toward selective, irreversible inhibitors of cysteine proteinases.

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2802%2900339-3

7 January 2021

Efficient identification of inhibitors targeting the closed active site conformation of the HPRT from Trypanosoma cruzi

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2802%2900339-3

7 January 2021

Structure-based discovery of a novel, noncovalent inhibitor of AmpC beta-lactamase

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2802%2900339-3

7 January 2021

A model binding site for testing scoring functions in molecular docking

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2802%2900339-3

7 January 2021

10.1016/S1367-5931(02)00339-3

Identifiers

DOI

1 reference

4 August 2017

1 reference

PubMed ID

12133718