A Diverse Benchmark Based on 3D Matched Molecular Pairs for Validating Scoring Functions-Reference-Cited by-同舟云学术

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A Diverse Benchmark Based on 3D Matched Molecular Pairs for Validating Scoring Functions

Published:2018-05-28 Issue:5 Volume:3 Page:5704-5714
ISSN:2470-1343
Container-title:ACS Omega
language:en
Short-container-title:ACS Omega

Author:

Kalinowsky Lena¹,Weber Julia¹,Balasupramaniam Shantheya²,Baumann Knut²^ORCID,Proschak Ewgenij¹^ORCID

Affiliation:

1. Institute of Pharmaceutical Chemistry, Goethe University Frankfurt, Max-von-Laue Str. 9, Frankfurt am Main D-60438, Germany

2. Institute of Medicinal and Pharmaceutical Chemistry, University of Technology of Braunschweig, Beethovenstr. 55, Braunschweig D-38106, Germany

Funder

Deutsche Forschungsgemeinschaft

Publisher

American Chemical Society (ACS)

Subject

General Chemical Engineering,General Chemistry

Link

http://pubs.acs.org/doi/pdf/10.1021/acsomega.7b01194

Reference56 articles.

1. Prediction of Protein−Ligand Interactions. Docking and Scoring: Successes and Gaps

2. Comparative Assessment of Scoring Functions on an Updated Benchmark: 1. Compilation of the Test Set

3. Comparative Assessment of Scoring Functions on an Updated Benchmark: 2. Evaluation Methods and General Results

4. DrugScoreCSDKnowledge-Based Scoring Function Derived from Small Molecule Crystal Data with Superior Recognition Rate of Near-Native Ligand Poses and Better Affinity Prediction

5. Quantifying Intermolecular Interactions: Guidelines for the Molecular Recognition Toolbox

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