GenStar: a method for de novo drug design. (Q52401172)

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scientific article published in February 1993

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English	GenStar: a method for de novo drug design.	scientific article published in February 1993

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scholarly article

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Europe PubMed Central

PubMed publication ID

8473916

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1 May 2018

reference URL

http://europepmc.org/abstract/MED/8473916

title

GenStar: a method for de novo drug design. (English)

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Europe PubMed Central

PubMed publication ID

8473916

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1 May 2018

reference URL

http://europepmc.org/abstract/MED/8473916

author name string

S H Rotstein

series ordinal

1

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Europe PubMed Central

PubMed publication ID

8473916

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1 May 2018

reference URL

http://europepmc.org/abstract/MED/8473916

M A Murcko

series ordinal

2

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Europe PubMed Central

PubMed publication ID

8473916

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1 May 2018

reference URL

http://europepmc.org/abstract/MED/8473916

publication date

1 February 1993

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Europe PubMed Central

PubMed publication ID

8473916

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1 May 2018

reference URL

http://europepmc.org/abstract/MED/8473916

published in

Journal of Computer - Aided Molecular Design

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Europe PubMed Central

PubMed publication ID

8473916

retrieved

1 May 2018

reference URL

http://europepmc.org/abstract/MED/8473916

volume

7

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Europe PubMed Central

PubMed publication ID

8473916

retrieved

1 May 2018

reference URL

http://europepmc.org/abstract/MED/8473916

issue

1

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stated in

Europe PubMed Central

PubMed publication ID

8473916

retrieved

1 May 2018

reference URL

http://europepmc.org/abstract/MED/8473916

page(s)

23-43

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Europe PubMed Central

PubMed publication ID

8473916

retrieved

1 May 2018

reference URL

http://europepmc.org/abstract/MED/8473916

cites work

Electrostatic potentials of proteins. 1. Carboxypeptidase A

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PubMed

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https://pubmed.ncbi.nlm.nih.gov/8473916

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12 December 2020

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Energetics of complementary side-chain packing in a protein hydrophobic core

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PubMed

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https://pubmed.ncbi.nlm.nih.gov/8473916

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12 December 2020

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Knowledge-based prediction of protein structures and the design of novel molecules

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PubMed

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https://pubmed.ncbi.nlm.nih.gov/8473916

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12 December 2020

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inferred from PubMed ID database lookup

Internal cavities and buried waters in globular proteins.

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PubMed

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12 December 2020

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Electronic distributions within protein phenylalanine aromatic rings are reflected by the three-dimensional oxygen atom environments

1 reference

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PubMed

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https://pubmed.ncbi.nlm.nih.gov/8473916

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12 December 2020

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Solution Structure of FKBP, a Rotamase Enzyme and Receptor for FK506 and Rapamycin

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PubMed

reference URL

https://pubmed.ncbi.nlm.nih.gov/8473916

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12 December 2020

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inferred from PubMed ID database lookup

Distance-constrained molecular docking by simulated annealing

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PubMed

reference URL

https://pubmed.ncbi.nlm.nih.gov/8473916

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12 December 2020

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Molecular recognition. I. Automatic identification of topographic surface features

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PubMed

reference URL

https://pubmed.ncbi.nlm.nih.gov/8473916

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12 December 2020

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Automated site-directed drug design: the prediction and observation of ligand point positions at hydrogen-bonding regions on protein surfaces

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PubMed

reference URL

https://pubmed.ncbi.nlm.nih.gov/8473916

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12 December 2020

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Solvent-accessible surfaces of proteins and nucleic acids

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PubMed

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12 December 2020

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Rational design of peptide-based HIV proteinase inhibitors

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PubMed

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https://pubmed.ncbi.nlm.nih.gov/8473916

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12 December 2020

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Docking flexible ligands to macromolecular receptors by molecular shape

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PubMed

reference URL

https://pubmed.ncbi.nlm.nih.gov/8473916

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12 December 2020

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inferred from PubMed ID database lookup

Refined structure of human carbonic anhydrase II at 2.0 A resolution

1 reference

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PubMed

reference URL

https://pubmed.ncbi.nlm.nih.gov/8473916

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12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Automated site-directed drug design using molecular lattices

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PubMed

reference URL

https://pubmed.ncbi.nlm.nih.gov/8473916

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12 December 2020

based on heuristic

inferred from PubMed ID database lookup

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

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PubMed

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https://pubmed.ncbi.nlm.nih.gov/8473916

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12 December 2020

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The inclusion of electrostatic hydration energies in molecular mechanics calculations

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PubMed

reference URL

https://pubmed.ncbi.nlm.nih.gov/8473916

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12 December 2020

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inferred from PubMed ID database lookup

New hydrogen-bond potentials for use in determining energetically favorable binding sites on molecules of known structure

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PubMed

reference URL

https://pubmed.ncbi.nlm.nih.gov/8473916

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12 December 2020

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inferred from PubMed ID database lookup

Novel binding mode of highly potent HIV-proteinase inhibitors incorporating the (R)-hydroxyethylamine isostere

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PubMed

reference URL

https://pubmed.ncbi.nlm.nih.gov/8473916

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12 December 2020

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inferred from PubMed ID database lookup

Weakly polar interactions in proteins.

1 reference

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PubMed

reference URL

https://pubmed.ncbi.nlm.nih.gov/8473916

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12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Contributions of the large hydrophobic amino acids to the stability of staphylococcal nuclease

1 reference

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PubMed

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https://pubmed.ncbi.nlm.nih.gov/8473916

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12 December 2020

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Where metal ions bind in proteins

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PubMed

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https://pubmed.ncbi.nlm.nih.gov/8473916

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12 December 2020

based on heuristic

inferred from PubMed ID database lookup

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

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PubMed

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https://pubmed.ncbi.nlm.nih.gov/8473916

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12 December 2020

based on heuristic

inferred from PubMed ID database lookup

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

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PubMed

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https://pubmed.ncbi.nlm.nih.gov/8473916

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12 December 2020

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

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PubMed

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https://pubmed.ncbi.nlm.nih.gov/8473916

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12 December 2020

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Contribution of hydrophobic interactions to protein stability

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PubMed

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https://pubmed.ncbi.nlm.nih.gov/8473916

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12 December 2020

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A geometric approach to macromolecule-ligand interactions

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PubMed

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https://pubmed.ncbi.nlm.nih.gov/8473916

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12 December 2020

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inferred from PubMed ID database lookup

Crystallographic studies of inhibitor binding sites in human carbonic anhydrase II: a pentacoordinated binding of the SCN- ion to the zinc at high pH

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PubMed

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https://pubmed.ncbi.nlm.nih.gov/8473916

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12 December 2020

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Response of a protein structure to cavity-creating mutations and its relation to the hydrophobic effect

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PubMed

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https://pubmed.ncbi.nlm.nih.gov/8473916

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12 December 2020

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Thienothiopyran-2-sulfonamides: novel topically active carbonic anhydrase inhibitors for the treatment of glaucoma

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PubMed

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https://pubmed.ncbi.nlm.nih.gov/8473916

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12 December 2020

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

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PubMed

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https://pubmed.ncbi.nlm.nih.gov/8473916

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12 December 2020

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

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PubMed

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https://pubmed.ncbi.nlm.nih.gov/8473916

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12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Solution structure of the major binding protein for the immunosuppressant FK506

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PubMed

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https://pubmed.ncbi.nlm.nih.gov/8473916

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12 December 2020

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inferred from PubMed ID database lookup

Structure-based design of nonpeptide inhibitors specific for the human immunodeficiency virus 1 protease

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PubMed

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https://pubmed.ncbi.nlm.nih.gov/8473916

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12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Stability of protein structure and hydrophobic interaction.

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PubMed

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https://pubmed.ncbi.nlm.nih.gov/8473916

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12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Prediction of protein structure

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PubMed

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https://pubmed.ncbi.nlm.nih.gov/8473916

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12 December 2020

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Proton n.m.r. spectroscopic evidence for sulfur-aromatic interactions in peptides

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PubMed

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https://pubmed.ncbi.nlm.nih.gov/8473916

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12 December 2020

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

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PubMed

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https://pubmed.ncbi.nlm.nih.gov/8473916

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12 December 2020

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Atomic structure of FKBP-FK506, an immunophilin-immunosuppressant complex

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PubMed

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https://pubmed.ncbi.nlm.nih.gov/8473916

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12 December 2020

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Structure-activity relationships in engineered proteins: analysis of use of binding energy by linear free energy relationships

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PubMed

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https://pubmed.ncbi.nlm.nih.gov/8473916

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12 December 2020

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Extracting hydrophobic free energies from experimental data: relationship to protein folding and theoretical models

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PubMed

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https://pubmed.ncbi.nlm.nih.gov/8473916

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12 December 2020

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A novel method for the modelling of peptide ligands to their receptors

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PubMed

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https://pubmed.ncbi.nlm.nih.gov/8473916

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12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Database of homology-derived protein structures and the structural meaning of sequence alignment

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PubMed

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https://pubmed.ncbi.nlm.nih.gov/8473916

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12 December 2020

based on heuristic

inferred from PubMed ID database lookup

The Protein Data Bank: a computer-based archival file for macromolecular structures

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PubMed

reference URL

https://pubmed.ncbi.nlm.nih.gov/8473916

retrieved

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Computer-aided drug design

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PubMed

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https://pubmed.ncbi.nlm.nih.gov/8473916

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12 December 2020

based on heuristic

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Substrate specificity and affinity of a protein modulated by bound water molecules

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PubMed

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https://pubmed.ncbi.nlm.nih.gov/8473916

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12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Automated site-directed drug design: approaches to the formation of 3D molecular graphs.

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PubMed

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https://pubmed.ncbi.nlm.nih.gov/8473916

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12 December 2020

based on heuristic

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Empirical correlation between hydrophobic free energy and aqueous cavity surface area

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PubMed

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https://pubmed.ncbi.nlm.nih.gov/8473916

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12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Automated site-directed drug design: a general algorithm for knowledge acquisition about hydrogen-bonding regions at protein surfaces.

1 reference

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PubMed

reference URL

https://pubmed.ncbi.nlm.nih.gov/8473916

retrieved

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Automated docking of substrates to proteins by simulated annealing

1 reference

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PubMed

reference URL

https://pubmed.ncbi.nlm.nih.gov/8473916

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12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Automated site-directed drug design: the concept of spacer skeletons for primary structure generation.

1 reference

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PubMed

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https://pubmed.ncbi.nlm.nih.gov/8473916

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12 December 2020

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Automated site-directed drug design: the formation of molecular templates in primary structure generation

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PubMed

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https://pubmed.ncbi.nlm.nih.gov/8473916

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12 December 2020

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Heat capacity changes and hydrophobic interactions in the binding of FK506 and rapamycin to the FK506 binding protein

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PubMed

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https://pubmed.ncbi.nlm.nih.gov/8473916

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12 December 2020

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A computational procedure for determining energetically favorable binding sites on biologically important macromolecules

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PubMed

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https://pubmed.ncbi.nlm.nih.gov/8473916

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12 December 2020

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The nature of the accessible and buried surfaces in proteins

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PubMed

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https://pubmed.ncbi.nlm.nih.gov/8473916

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12 December 2020

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Computer-assisted drug design. Part I. Conditions in the 1980s

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https://pubmed.ncbi.nlm.nih.gov/8473916

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12 December 2020

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Molecular modeling software and methods for medicinal chemistry

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https://pubmed.ncbi.nlm.nih.gov/8473916

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Crystallographic R factor refinement by molecular dynamics

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PubMed

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https://pubmed.ncbi.nlm.nih.gov/8473916

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12 December 2020

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Electrostatic complementarity in molecular associations

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PubMed

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https://pubmed.ncbi.nlm.nih.gov/8473916

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12 December 2020

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Searching for pharmacophores in large coordinate data bases and its use in drug design

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PubMed

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12 December 2020

based on heuristic

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Design of enzyme inhibitors using iterative protein crystallographic analysis

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PubMed

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https://pubmed.ncbi.nlm.nih.gov/8473916

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12 December 2020

based on heuristic

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NMR studies of molecular complexes as a tool in drug design

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PubMed

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https://pubmed.ncbi.nlm.nih.gov/8473916

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12 December 2020

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Systematic analysis of structural data as a research technique in organic chemistry

1 reference

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COCI

reference URL

https://opencitations.net/index/coci/api/v1/citations/10.1021/AR00089A001

retrieved

5 March 2023

Identifiers

DOI

10.1007/BF00141573

1 reference

stated in

Europe PubMed Central

PubMed publication ID

8473916

retrieved

1 May 2018

reference URL

http://europepmc.org/abstract/MED/8473916

DBLP publication ID

journals/jcamd/RotsteinM93

1 reference

stated in

DBLP Dataset 2021-01-02

retrieved

28 January 2021

PubMed publication ID

8473916

1 reference

stated in

Europe PubMed Central

PubMed publication ID

8473916

retrieved

1 May 2018

reference URL

http://europepmc.org/abstract/MED/8473916

 

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