Distilling the essential features of a protein surface for improving protein-ligand docking, scoring, and virtual screening. (Q30333075)

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:12825621%20AND%20SRC:MED&resulttype=core&format=json

5 November 2019

title

Distilling the essential features of a protein surface for improving protein-ligand docking, scoring, and virtual screening (English)

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:12825621%20AND%20SRC:MED&resulttype=core&format=json

5 November 2019

2

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:12825621%20AND%20SRC:MED&resulttype=core&format=json

5 November 2019

author name string

Maria I Zavodszky

series ordinal

1

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:12825621%20AND%20SRC:MED&resulttype=core&format=json

5 November 2019

Rajesh S Korde

series ordinal

3

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:12825621%20AND%20SRC:MED&resulttype=core&format=json

5 November 2019

Leslie A Kuhn

series ordinal

4

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:12825621%20AND%20SRC:MED&resulttype=core&format=json

5 November 2019

publication date

1 December 2002

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:12825621%20AND%20SRC:MED&resulttype=core&format=json

Journal of Computer - Aided Molecular Design

5 November 2019

published in

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:12825621%20AND%20SRC:MED&resulttype=core&format=json

5 November 2019

volume

16

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:12825621%20AND%20SRC:MED&resulttype=core&format=json

5 November 2019

issue

12

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:12825621%20AND%20SRC:MED&resulttype=core&format=json

5 November 2019

page(s)

883-902

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:12825621%20AND%20SRC:MED&resulttype=core&format=json

5 November 2019

cites work

The Protein Data Bank

1 reference

12 December 2020

Screening a peptidyl database for potential ligands to proteins with side-chain flexibility

1 reference

12 December 2020

Molecular recognition of receptor sites using a genetic algorithm with a description of desolvation

1 reference

12 December 2020

Surface motifs by a computer vision technique: searches, detection, and implications for protein-ligand recognition

1 reference

12 December 2020

Automatic identification and representation of protein binding sites for molecular docking

1 reference

12 December 2020

Consensus scoring: A method for obtaining improved hit rates from docking databases of three-dimensional structures into proteins.

1 reference

12 December 2020

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

1 reference

12 December 2020

Predicting conserved water-mediated and polar ligand interactions in proteins using a K-nearest-neighbors genetic algorithm.

1 reference

12 December 2020

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

1 reference

12 December 2020

Development and validation of a genetic algorithm for flexible docking

1 reference

12 December 2020

Novel natural product 5,5-trans-lactone inhibitors of human alpha-thrombin: mechanism of action and structural studies

1 reference

12 December 2020

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

1 reference

12 December 2020

Hydrogen bond stereochemistry in protein structure and function

1 reference

12 December 2020

A geometric approach to macromolecule-ligand interactions

1 reference

12 December 2020

Atomic and residue hydrophilicity in the context of folded protein structures

1 reference

12 December 2020

New approach to molecular docking and its application to virtual screening of chemical databases

1 reference

12 December 2020

Computer based screening of compound databases: 1. Preselection of benzamidine-based thrombin inhibitors

1 reference

12 December 2020

Prediction of potential toxicity and side effect protein targets of a small molecule by a ligand-protein inverse docking approach

1 reference

12 December 2020

Protein-based virtual screening of chemical databases. 1. Evaluation of different docking/scoring combinations.

1 reference

12 December 2020

Database screening for HIV protease ligands: the influence of binding-site conformation and representation on ligand selectivity

1 reference

12 December 2020

Efficacy and selectivity in flexible database docking.

1 reference

12 December 2020

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

1 reference

12 December 2020

Ligand-based protein alignment and isozyme specificity of glutathione S-transferase inhibitors

1 reference

12 December 2020

1 reference

12 December 2020

Geometric and chemical patterns of interaction in protein--ligand complexes and their application in docking

1 reference

12 December 2020

Enlarged representative set of protein structures

1 reference

12 December 2020

The ligandin (non-substrate) binding site of human Pi class glutathione transferase is located in the electrophile binding site (H-site)

1 reference

12 December 2020

Cluster analysis of consensus water sites in thrombin and trypsin shows conservation between serine proteases and contributions to ligand specificity

1 reference

12 December 2020

Evidence for an induced-fit mechanism operating in pi class glutathione transferases

1 reference

12 December 2020

Docking into knowledge-based potential fields: a comparative evaluation of DrugScore

1 reference

12 December 2020

The molecular surface package

1 reference

12 December 2020

The sensitivity of the results of molecular docking to induced fit effects: application to thrombin, thermolysin and neuraminidase

1 reference

12 December 2020

A geometry-based suite of molecular docking processes.

1 reference

12 December 2020

Use of Relibase for retrieving complex three-dimensional interaction patterns including crystallographic packing effects

1 reference

12 December 2020

SuperStar: comparison of CSD and PDB-based interaction fields as a basis for the prediction of protein-ligand interactions.

1 reference

12 December 2020

Matching chemistry and shape in molecular docking

1 reference

12 December 2020

Structures of class pi glutathione S-transferase from human placenta in complex with substrate, transition-state analogue and inhibitor

1 reference

12 December 2020

Detailed analysis of scoring functions for virtual screening

1 reference

12 December 2020

SuperStar: improved knowledge-based interaction fields for protein binding sites

1 reference

12 December 2020

The variable region-1 from tissue-type plasminogen activator confers specificity for plasminogen activator inhibitor-1 to thrombin by facilitating catalysis: release of a kinetic block by a heterologous protein surface loop

1 reference

12 December 2020

The three-dimensional structure of the human Pi class glutathione transferase P1-1 in complex with the inhibitor ethacrynic acid and its glutathione conjugate

1 reference

12 December 2020

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

1 reference

12 December 2020

Identifiers

DOI

10.1023/A:1023866311551

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:12825621%20AND%20SRC:MED&resulttype=core&format=json

journals/jcamd/ZavodszkySKKK02

5 November 2019

DBLP publication ID

1 reference

DBLP Dataset 2021-01-02

Dimensions Publication ID

28 January 2021

0 references

1 reference