Further development and validation of empirical scoring functions for structure-based binding affinity prediction (Q34526566)

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English	Further development and validation of empirical scoring functions for structure-based binding affinity prediction	scientific article

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scholarly article

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Europe PubMed Central

PubMed publication ID

12197663

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2 August 2017

title

Further development and validation of empirical scoring functions for structure-based binding affinity prediction (English)

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Europe PubMed Central

PubMed publication ID

12197663

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2 August 2017

author name string

Renxiao Wang

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1

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Europe PubMed Central

PubMed publication ID

12197663

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2 August 2017

Luhua Lai

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2

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Europe PubMed Central

PubMed publication ID

12197663

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2 August 2017

Shaomeng Wang

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3

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Europe PubMed Central

PubMed publication ID

12197663

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2 August 2017

language of work or name

English

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publication date

1 January 2002

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Europe PubMed Central

PubMed publication ID

12197663

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2 August 2017

published in

Journal of Computer - Aided Molecular Design

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Europe PubMed Central

PubMed publication ID

12197663

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2 August 2017

volume

16

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stated in

Europe PubMed Central

PubMed publication ID

12197663

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2 August 2017

issue

1

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Europe PubMed Central

PubMed publication ID

12197663

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2 August 2017

page(s)

11-26

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Europe PubMed Central

PubMed publication ID

12197663

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2 August 2017

cites work

Scoring functions: a view from the bench

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PubMed

reference URL

https://pubmed.ncbi.nlm.nih.gov/12197663

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12 December 2020

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inferred from PubMed ID database lookup

Structure-based strategies for drug design and discovery

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PubMed

reference URL

https://pubmed.ncbi.nlm.nih.gov/12197663

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12 December 2020

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Empirical scoring functions: I. The development of a fast empirical scoring function to estimate the binding affinity of ligands in receptor complexes

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PubMed

reference URL

https://pubmed.ncbi.nlm.nih.gov/12197663

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12 December 2020

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A new method for predicting binding affinity in computer-aided drug design

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PubMed

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https://pubmed.ncbi.nlm.nih.gov/12197663

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12 December 2020

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CONCERTS: dynamic connection of fragments as an approach to de novo ligand design

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PubMed

reference URL

https://pubmed.ncbi.nlm.nih.gov/12197663

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12 December 2020

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

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reference URL

https://pubmed.ncbi.nlm.nih.gov/12197663

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12 December 2020

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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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PubMed

reference URL

https://pubmed.ncbi.nlm.nih.gov/12197663

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12 December 2020

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Development and validation of a genetic algorithm for flexible docking

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PubMed

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https://pubmed.ncbi.nlm.nih.gov/12197663

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12 December 2020

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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/12197663

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12 December 2020

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De novo design of molecular architectures by evolutionary assembly of drug-derived building blocks

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https://pubmed.ncbi.nlm.nih.gov/12197663

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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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https://pubmed.ncbi.nlm.nih.gov/12197663

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12 December 2020

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Recent advances in structure-based rational drug design.

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https://pubmed.ncbi.nlm.nih.gov/12197663

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12 December 2020

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Application of the three-dimensional structures of protein target molecules in structure-based drug design

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PubMed

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https://pubmed.ncbi.nlm.nih.gov/12197663

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12 December 2020

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Molecular Recognition of Protein−Ligand Complexes:  Applications to Drug Design

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PubMed

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https://pubmed.ncbi.nlm.nih.gov/12197663

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12 December 2020

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Scoring noncovalent protein-ligand interactions: a continuous differentiable function tuned to compute binding affinities

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PubMed

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https://pubmed.ncbi.nlm.nih.gov/12197663

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12 December 2020

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SPROUT: a program for structure generation.

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PubMed

reference URL

https://pubmed.ncbi.nlm.nih.gov/12197663

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12 December 2020

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Current computational tools for de novo ligand design

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PubMed

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https://pubmed.ncbi.nlm.nih.gov/12197663

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12 December 2020

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A fast flexible docking method using an incremental construction algorithm.

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PubMed

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https://pubmed.ncbi.nlm.nih.gov/12197663

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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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https://pubmed.ncbi.nlm.nih.gov/12197663

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12 December 2020

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Structure-based drug design: progress, results and challenges

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PubMed

reference URL

https://pubmed.ncbi.nlm.nih.gov/12197663

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12 December 2020

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How does consensus scoring work for virtual library screening? An idealized computer experiment

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PubMed

reference URL

https://pubmed.ncbi.nlm.nih.gov/12197663

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12 December 2020

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Prediction of binding constants of protein ligands: a fast method for the prioritization of hits obtained from de novo design or 3D database search programs

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PubMed

reference URL

https://pubmed.ncbi.nlm.nih.gov/12197663

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12 December 2020

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Identifiers

DOI

10.1023/A:1016357811882

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Europe PubMed Central

PubMed publication ID

12197663

retrieved

2 August 2017

DBLP publication ID

journals/jcamd/WangLW02

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DBLP Dataset 2021-01-02

retrieved

28 January 2021

Dimensions Publication ID

1036754279

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PubMed publication ID

12197663

1 reference

stated in

Europe PubMed Central

PubMed publication ID

12197663

retrieved

2 August 2017

ResearchGate publication ID

11190053

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