(Q30663788)

26 June 2017

1 reference

title

High-throughput docking for lead generation (English)

1 reference

26 June 2017

Abagyan R

1

1 reference

PubMed ID

11470599

26 June 2017

Totrov M

series ordinal

2

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26 June 2017

1 August 2001

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Current Opinion in Chemical Biology

26 June 2017

1 reference

26 June 2017

5

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26 June 2017

375-382

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26 June 2017

4

1 reference

Recent advances in structure-based rational drug design.

26 June 2017

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2800%2900217-9

7 January 2021

Automation of X-ray crystallography

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2800%2900217-9

7 January 2021

Structural genomics for science and society.

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2800%2900217-9

7 January 2021

Virtual screening—an overview

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2800%2900217-9

7 January 2021

Recent developments in structure-based drug design

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2800%2900217-9

7 January 2021

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

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2800%2900217-9

7 January 2021

Biased probability Monte Carlo conformational searches and electrostatic calculations for peptides and proteins

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2800%2900217-9

7 January 2021

Optimal protocol and trajectory visualization for conformational searches of peptides and proteins

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2800%2900217-9

7 January 2021

The protein folding problem: finding a few minimums in a near infinite space.

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2800%2900217-9

7 January 2021

Reaching the global minimum in docking simulations: a Monte Carlo energy minimization approach using Bezier splines

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2800%2900217-9

7 January 2021

MCDOCK: a Monte Carlo simulation approach to the molecular docking problem

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2800%2900217-9

7 January 2021

Ligand-receptor docking with the Mining Minima optimizer.

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2800%2900217-9

7 January 2021

Efficient electrostatic solvation model for protein-fragment docking

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2800%2900217-9

7 January 2021

Confirmation of usefulness of a structure construction program based on three-dimensional receptor structure for rational lead generation.

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2800%2900217-9

7 January 2021

GenStar: a method for de novo drug design.

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2800%2900217-9

7 January 2021

De novo design of enzyme inhibitors by Monte Carlo ligand generation

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2800%2900217-9

7 January 2021

GroupBuild: a fragment-based method for de novo drug design

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2800%2900217-9

7 January 2021

SPROUT: a program for structure generation.

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2800%2900217-9

7 January 2021

SPROUT: recent developments in the de novo design of molecules

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2800%2900217-9

7 January 2021

Computer design of bioactive molecules: a method for receptor-based de novo ligand design

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2800%2900217-9

7 January 2021

The computer program LUDI: a new method for the de novo design of enzyme inhibitors

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2800%2900217-9

7 January 2021

LUDI: rule-based automatic design of new substituents for enzyme inhibitor leads

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2800%2900217-9

7 January 2021

BUILDER v.2: improving the chemistry of a de novo design strategy.

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2800%2900217-9

7 January 2021

CONCERTS: dynamic connection of fragments as an approach to de novo ligand design

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2800%2900217-9

7 January 2021

DREAM++: flexible docking program for virtual combinatorial libraries

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2800%2900217-9

7 January 2021

A geometric approach to macromolecule-ligand interactions

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2800%2900217-9

7 January 2021

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

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2800%2900217-9

7 January 2021

CombiDOCK: structure-based combinatorial docking and library design

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2800%2900217-9

7 January 2021

Docking molecules by families to increase the diversity of hits in database screens: computational strategy and experimental evaluation

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2800%2900217-9

7 January 2021

Rational discovery of novel nuclear hormone receptor antagonists

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2800%2900217-9

7 January 2021

A method for including protein flexibility in protein-ligand docking: improving tools for database mining and virtual screening

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2800%2900217-9

7 January 2021

Detailed ab initio prediction of lysozyme-antibody complex with 1.6 A accuracy.

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2800%2900217-9

7 January 2021

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

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2800%2900217-9

7 January 2021

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

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2800%2900217-9

7 January 2021

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

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2800%2900217-9

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%2800%2900217-9

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%2800%2900217-9

7 January 2021

Comparison of two implementations of the incremental construction algorithm in flexible docking of thrombin inhibitors.

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2800%2900217-9

7 January 2021

Evaluation of the FLEXX incremental construction algorithm for protein-ligand docking

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2800%2900217-9

7 January 2021

Evaluation of docking/scoring approaches: a comparative study based on MMP3 inhibitors.

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2800%2900217-9

7 January 2021

Quantitative structure-activity relationship studies of progesterone receptor binding steroids.

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2800%2900217-9

7 January 2021

Identification of ligands for RNA targets via structure-based virtual screening: HIV-1 TAR.

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2800%2900217-9

7 January 2021

Inhibitors of kinesin activity from structure-based computer screening

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2800%2900217-9

7 January 2021

Structure-based discovery and in-parallel optimization of novelcompetitive inhibitors of thymidylate synthase

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2800%2900217-9

7 January 2021

Rational design of selective submicromolar inhibitors of Tritrichomonas foetus hypoxanthine-guanine-xanthine phosphoribosyltransferase

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2800%2900217-9

7 January 2021

The discovery of steroids and other novel FKBP inhibitors using a molecular docking program

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2800%2900217-9

7 January 2021

Successful Virtual Screening of a Chemical Database for Farnesyltransferase Inhibitor Leads

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2800%2900217-9

7 January 2021

Combinatorial docking and combinatorial chemistry: design of potent non-peptide thrombin inhibitors

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2800%2900217-9

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%2800%2900217-9

7 January 2021

FlexE: efficient molecular docking considering protein structure variations.

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2800%2900217-9

7 January 2021

Ligand-protein inverse docking and its potential use in the computer search of protein targets of a small molecule

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2800%2900217-9

7 January 2021

High throughput docking for library design and library prioritization

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2800%2900217-9

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%2800%2900217-9

7 January 2021

10.1016/S1367-5931(00)00217-9

Identifiers

DOI

1 reference

26 June 2017

1 reference

PubMed ID

11470599