(Q32053012)

5 July 2017

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title

Modern computational chemistry and drug discovery: structure generating programs (English)

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5 July 2017

main subject

computational chemistry

0 references

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Bohacek RS

1

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5 July 2017

McMartin C

series ordinal

2

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5 July 2017

publication date

1 August 1997

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Current Opinion in Chemical Biology

5 July 2017

published in

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5 July 2017

volume

1

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5 July 2017

issue

2

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5 July 2017

page(s)

157-161

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The art and practice of structure-based drug design: A molecular modeling perspective

5 July 2017

cites work

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2897%2980004-X

7 January 2021

Ortho-substituted benzofused macrocyclic lactams as zinc metalloprotease inhibitors

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2897%2980004-X

7 January 2021

Nonpeptidic inhibitors of human neutrophil elastase. 7. Design, synthesis, and in vitro activity of a series of pyridopyrimidine trifluoromethyl ketones

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2897%2980004-X

7 January 2021

A priori prediction of activity for HIV-1 protease inhibitors employing energy minimization in the active site.

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2897%2980004-X

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%2897%2980004-X

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%2897%2980004-X

7 January 2021

An automated method for dynamic ligand design.

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2897%2980004-X

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%2897%2980004-X

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%2897%2980004-X

7 January 2021

Functionality maps of binding sites: a multiple copy simultaneous search method

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2897%2980004-X

7 January 2021

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

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2897%2980004-X

7 January 2021

SPROUT: a program for structure generation.

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2897%2980004-X

7 January 2021

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

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2897%2980004-X

7 January 2021

The atom assignment problem in automated de novo drug design. 1. Transferability of molecular fragment properties

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2897%2980004-X

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%2897%2980004-X

7 January 2021

Definition and display of steric, hydrophobic, and hydrogen-bonding properties of ligand binding sites in proteins using Lee and Richards accessible surface: validation of a high-resolution graphical tool for drug design

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2897%2980004-X

7 January 2021

The development of a simple empirical scoring function to estimate the binding constant for a protein-ligand complex of known three-dimensional structure

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2897%2980004-X

7 January 2021

Computational methods to predict binding free energy in ligand-receptor complexes

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2897%2980004-X

7 January 2021

A preference-based free-energy parameterization of enzyme-inhibitor binding. Applications to HIV-1-protease inhibitor design

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2897%2980004-X

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%2897%2980004-X

7 January 2021

X-ray crystallographic structure of a complex between a synthetic protease of human immunodeficiency virus 1 and a substrate-based hydroxyethylamine inhibitor

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2897%2980004-X

7 January 2021

Functionality map analysis of the active site cleft of human thrombin

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2897%2980004-X

7 January 2021

Computational combinatorial ligand design: application to human alpha-thrombin.

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2897%2980004-X

7 January 2021

Exploring the universe of molecules for new drugs

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2897%2980004-X

7 January 2021

Towards the automatic design of synthetically accessible protein ligands: peptides, amides and peptidomimetics

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2897%2980004-X

7 January 2021

DBMAKER: a set of programs to generate three-dimensional databases based upon user-specified criteria

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2897%2980004-X

7 January 2021

SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2897%2980004-X

7 January 2021

MOLMAKER: de novo generation of 3D databases for use in drug design

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2897%2980004-X

7 January 2021

BOOMSLANG: a program for combinatorial structure generation

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2897%2980004-X

7 January 2021

Current computational tools for de novo ligand design

1 reference

https://api.crossref.org/works/10.1016%2FS1367-5931%2897%2980004-X

7 January 2021

10.1016/S1367-5931(97)80004-X

Identifiers

DOI

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5 July 2017

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