(Q34326042)

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

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scholarly article

1 reference

Europe PubMed Central

1 August 2017

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

1 reference

Europe PubMed Central

1 August 2017

protein structure

0 references

author name string

Böhm HJ

1

1 reference

Europe PubMed Central

1 August 2017

publication date

1 June 1994

1 reference

Europe PubMed Central

1 August 2017

Journal of Computer - Aided Molecular Design

1 reference

Europe PubMed Central

1 August 2017

8

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Europe PubMed Central

1 August 2017

243-256

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Europe PubMed Central

1 August 2017

3

1 reference

Europe PubMed Central

1 August 2017

https://scigraph.springernature.com/pub.10.1007/bf00126743

0 references

On the structure selectivity problem in drug design. A comparative study of benzylpyrimidine inhibition of vertebrate and bacterial dihydrofolate reductase via molecular graphics and quantitative structure-activity relationships

1 reference

https://pubmed.ncbi.nlm.nih.gov/7964925

12 December 2020

based on heuristic

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A method for fast energy estimation and visualization of protein-ligand interaction

1 reference

https://pubmed.ncbi.nlm.nih.gov/7964925

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Inhibition of bovine and human thrombins by derivatives of benzamidine

1 reference

https://pubmed.ncbi.nlm.nih.gov/7964925

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

On the rational design of renin inhibitors: X-ray studies of aspartic proteinases complexed with transition-state analogues

1 reference

https://pubmed.ncbi.nlm.nih.gov/7964925

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Thiorphan and retro-thiorphan display equivalent interactions when bound to crystalline thermolysin

1 reference

https://pubmed.ncbi.nlm.nih.gov/7964925

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Calorimetric study of concanavalin A binding to saccharides.

1 reference

https://pubmed.ncbi.nlm.nih.gov/7964925

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Hemagglutinins from two influenza virus variants bind to sialic acid derivatives with millimolar dissociation constants: a 500-MHz proton nuclear magnetic resonance study

1 reference

https://pubmed.ncbi.nlm.nih.gov/7964925

12 December 2020

based on heuristic

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Structural analysis of a series of antiviral agents complexed with human rhinovirus 14.

1 reference

https://pubmed.ncbi.nlm.nih.gov/7964925

12 December 2020

based on heuristic

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

1 reference

https://pubmed.ncbi.nlm.nih.gov/7964925

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

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

1 reference

https://pubmed.ncbi.nlm.nih.gov/7964925

12 December 2020

based on heuristic

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The solution conformation of (D)Phe-Pro-containing peptides: implications on the activity of Ac-(D)Phe-Pro-boroArg-OH, a potent thrombin inhibitor

1 reference

https://pubmed.ncbi.nlm.nih.gov/7964925

12 December 2020

based on heuristic

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Selective inhibition of thrombin by (2R,4R)-4-methyl-1-[N2-[(3-methyl-1,2,3,4-tetrahydro-8-quinolinyl++ +) sulfonyl]-l-arginyl)]-2-piperidinecarboxylic acid

1 reference

https://pubmed.ncbi.nlm.nih.gov/7964925

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Toward an estimation of binding constants in aqueous solution: studies of associations of vancomycin group antibiotics

1 reference

https://pubmed.ncbi.nlm.nih.gov/7964925

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Contribution of hydrogen bonding to the conformational stability of ribonuclease T1

1 reference

https://pubmed.ncbi.nlm.nih.gov/7964925

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Flavin-oxygen derivatives involved in hydroxylation by p-hydroxybenzoate hydroxylase

1 reference

https://pubmed.ncbi.nlm.nih.gov/7964925

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Design, activity, and 2.8 A crystal structure of a C2 symmetric inhibitor complexed to HIV-1 protease

1 reference

https://pubmed.ncbi.nlm.nih.gov/7964925

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Structure of complex of synthetic HIV-1 protease with a substrate-based inhibitor at 2.3 A resolution

1 reference

https://pubmed.ncbi.nlm.nih.gov/7964925

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

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

1 reference

https://pubmed.ncbi.nlm.nih.gov/7964925

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

The structure of a synthetic pepsin inhibitor complexed with endothiapepsin

1 reference

https://pubmed.ncbi.nlm.nih.gov/7964925

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

STUDIES ON THE ACTIVE CENTER OF TRYPSIN. THE BINDING OF AMIDINES AND GUANIDINES AS MODELS OF THE SUBSTRATE SIDE CHAIN

1 reference

https://pubmed.ncbi.nlm.nih.gov/7964925

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Refined 2.3 A X-ray crystal structure of bovine thrombin complexes formed with the benzamidine and arginine-based thrombin inhibitors NAPAP, 4-TAPAP and MQPA. A starting point for improving antithrombotics

1 reference

https://pubmed.ncbi.nlm.nih.gov/7964925

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

The crystal structures of recombinant glycosylated human renin alone and in complex with a transition state analog inhibitor

1 reference

https://pubmed.ncbi.nlm.nih.gov/7964925

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Areas, volumes, packing and protein structure

1 reference

https://pubmed.ncbi.nlm.nih.gov/7964925

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Electron paramagnetic resonance detectable states of cytochrome P-450cam

1 reference

https://pubmed.ncbi.nlm.nih.gov/7964925

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Acetylcholine binding by a synthetic receptor: implications for biological recognition

1 reference

https://pubmed.ncbi.nlm.nih.gov/7964925

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Crystallographic refinement of human serum retinol binding protein at 2A resolution

1 reference

https://pubmed.ncbi.nlm.nih.gov/7964925

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

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

1 reference

https://pubmed.ncbi.nlm.nih.gov/7964925

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

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

1 reference

https://pubmed.ncbi.nlm.nih.gov/7964925

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

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

1 reference

https://pubmed.ncbi.nlm.nih.gov/7964925

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

1 reference

https://pubmed.ncbi.nlm.nih.gov/7964925

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Hydrogen bonding and biological specificity analysed by protein engineering

1 reference

https://pubmed.ncbi.nlm.nih.gov/7964925

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Crystal structure of the complex of carboxypeptidase A with a strongly bound phosphonate in a new crystalline form: comparison with structures of other complexes

1 reference

https://pubmed.ncbi.nlm.nih.gov/7964925

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Functional group contributions to drug-receptor interactions.

1 reference

https://pubmed.ncbi.nlm.nih.gov/7964925

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Comparison of the structures of three carboxypeptidase A-phosphonate complexes determined by X-ray crystallography

1 reference

https://pubmed.ncbi.nlm.nih.gov/7964925

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Structure and energetics of ligand binding to proteins: Escherichia coli dihydrofolate reductase-trimethoprim, a drug-receptor system.

1 reference

https://pubmed.ncbi.nlm.nih.gov/7964925

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Reactivity of ferric Aplysia and sperm whale myoglobins towards imidazole

1 reference

https://pubmed.ncbi.nlm.nih.gov/7964925

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

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

1 reference

https://pubmed.ncbi.nlm.nih.gov/7964925

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Irreversible Enzyme Inhibitors. CVI.1 Proteolytic Enzymes. I. Bulk Tolerances in Trypsin-Inhibitor Complexes2

1 reference

https://pubmed.ncbi.nlm.nih.gov/7964925

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

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://pubmed.ncbi.nlm.nih.gov/7964925

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

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

1 reference

https://pubmed.ncbi.nlm.nih.gov/7964925

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

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

1 reference

https://pubmed.ncbi.nlm.nih.gov/7964925

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Expression of rat intestinal fatty acid-binding protein in Escherichia coli. Purification and comparison of ligand binding characteristics with that of Escherichia coli-derived rat liver fatty acid-binding protein

1 reference

https://pubmed.ncbi.nlm.nih.gov/7964925

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

INTERACTION OF AROMATIC COMPOUNDS WITH ALPHA-CHYMOTRYPSIN

1 reference

https://pubmed.ncbi.nlm.nih.gov/7964925

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

A cavity-containing mutant of T4 lysozyme is stabilized by buried benzene

1 reference

https://pubmed.ncbi.nlm.nih.gov/7964925

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Geometry of binding of the N alpha-tosylated piperidides of m-amidino-, p-amidino- and p-guanidino phenylalanine to thrombin and trypsin. X-ray crystal structures of their trypsin complexes and modeling of their thrombin complexes

1 reference

https://pubmed.ncbi.nlm.nih.gov/7964925

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Calculation of the free energy of association for protein complexes

1 reference

https://pubmed.ncbi.nlm.nih.gov/7964925

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Rates of ligand binding to periplasmic proteins involved in bacterial transport and chemotaxis

1 reference

https://pubmed.ncbi.nlm.nih.gov/7964925

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Crystal structures of Escherichia coli and Lactobacillus casei dihydrofolate reductase refined at 1.7 A resolution. I. General features and binding of methotrexate

1 reference

https://pubmed.ncbi.nlm.nih.gov/7964925

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Identifiers

10.1007/BF00126743

1 reference

Europe PubMed Central

1 August 2017

DBLP publication ID

journals/jcamd/Bohm94

1 reference

DBLP Dataset 2021-01-02

28 January 2021

1 reference

Europe PubMed Central

1 August 2017

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