(Q33407671)

26 July 2017

title

AutoGrow: a novel algorithm for protein inhibitor design (English)

1 reference

26 July 2017

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Jacob D Durrant

1

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J. Andrew McCammon

series ordinal

3

object named as

J Andrew McCammon

1 reference

26 July 2017

Rommie E Amaro

2

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26 July 2017

publication date

1 February 2009

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Chemical Biology and Drug Design

26 July 2017

published in

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26 July 2017

volume

73

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26 July 2017

issue

2

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26 July 2017

page(s)

168-178

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Discovery of drug-like inhibitors of an essential RNA-editing ligase in Trypanosoma brucei

26 July 2017

cites work

1 reference

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28 July 2018

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The structure of H5N1 avian influenza neuraminidase suggests new opportunities for drug design.

28 July 2018

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Protein-ligand docking: current status and future challenges

28 July 2018

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28 July 2018

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28 July 2018

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28 July 2018

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Virtual screening of human 5-aminoimidazole-4-carboxamide ribonucleotide transformylase against the NCI diversity set by use of AutoDock to identify novel nonfolate inhibitors

28 July 2018

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High resolution crystal structure of a key editosome enzyme from Trypanosoma brucei: RNA editing ligase 1.

28 July 2018

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PRODRG: a tool for high-throughput crystallography of protein-ligand complexes

28 July 2018

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Comparative study of several algorithms for flexible ligand docking

28 July 2018

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The many roles of computation in drug discovery

28 July 2018

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Glide: a new approach for rapid, accurate docking and scoring. 2. Enrichment factors in database screening

28 July 2018

1 reference

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Crystal structures of human bifunctional enzyme aminoimidazole-4-carboxamide ribonucleotide transformylase/IMP cyclohydrolase in complex with potent sulfonyl-containing antifolates

28 July 2018

1 reference

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

28 July 2018

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

28 July 2018

1 reference

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Development and validation of a genetic algorithm for flexible docking

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2724963

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

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2724963

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

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2724963

PRO-LIGAND: an approach to de novo molecular design. 1. Application to the design of organic molecules

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2724963

PRO-LIGAND: an approach to de novo molecular design. 3. A genetic algorithm for structure refinement.

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2724963

A geometric approach to macromolecule-ligand interactions

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2724963

Using shape complementarity as an initial screen in designing ligands for a receptor binding site of known three-dimensional structure.

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2724963

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

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2724963

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

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2724963

A multiple-start Monte Carlo docking method.

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2724963

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

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2724963

Structure-based strategies for drug design and discovery

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2724963

CLIX: A search algorithm for finding novel ligands capable of binding proteins of known three‐dimensional structure

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2724963

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

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2724963

Free energies of binding of polychlorinated biphenyls to the estrogen receptor from a single simulation

31 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2724963

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

31 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2724963

A genetic algorithm for structure-based de novo design

31 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2724963

Molden: a pre- and post-processing program for molecular and electronic structures.

31 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2724963

The particle concept: placing discrete water molecules during protein-ligand docking predictions.

31 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2724963

A fast flexible docking method using an incremental construction algorithm.

31 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2724963

SPROUT: a program for structure generation.

31 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2724963

The NEWLEAD program: a new method for the design of candidate structures from pharmacophoric hypotheses.

31 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2724963

CAVEAT: a program to facilitate the design of organic molecules

31 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2724963

A genetic algorithm for the automated generation of molecules within constraints.

31 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2724963

SYNOPSIS: SYNthesize and OPtimize System in Silico

31 October 2018

1 reference

12 December 2020

FEP-guided selection of bicyclic heterocycles in lead optimization for non-nucleoside inhibitors of HIV-1 reverse transcriptase

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12 December 2020

Designing Molecules by Optimizing Potentials

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12 December 2020

Variational particle number approach for rational compound design

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12 December 2020

Critical evaluation of the research docking program for the CASP2 challenge

1 reference

12 December 2020

Simulations of the Estrogen Receptor Ligand-Binding Domain: Affinity of Natural Ligands and Xenoestrogens

1 reference

12 December 2020

10.1111/J.1747-0285.2008.00761.X

Identifiers

DOI

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26 July 2017

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26 July 2017

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