SQM/COSMO Scoring Function at the DFTB3-D3H4 Level: Unique Identification of Native Protein

SQM/COSMO Scoring Function at the DFTB3-D3H4 Level: Unique Identification of Native Protein–Ligand Poses

Published:2017-01-17 Issue:2 Volume:57 Page:127-132
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Pecina Adam¹,Haldar Susanta¹,Fanfrlík Jindřich¹,Meier René²,Řezáč Jan¹^ORCID,Lepšík Martin¹,Hobza Pavel¹³^ORCID

Affiliation:

1. Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, v.v.i., Flemingovo nám. 2, 16610 Prague 6, Czech Republic

2. Leibniz Institute of Plant Biochemistry, Weinberg 3, 06120 Halle, Germany

3. Regional Centre of Advanced Technologies and Materials, Palacký University, 77146 Olomouc, Czech Republic

Funder

Grantov? Agentura Cesk? Republiky

IT4Innovations National Supercomputing Center

?stav organick? chemie a biochemie AV CR, v.v.i.

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.6b00513

Reference65 articles.

1. Virtual screening: an endless staircase?

2. Docking Screens for Novel Ligands Conferring New Biology

3. Comparative Assessment of Scoring Functions on a Diverse Test Set

4. Comprehensive evaluation of ten docking programs on a diverse set of protein–ligand complexes: the prediction accuracy of sampling power and scoring power

5. Challenges and advances in computational docking: 2009 in review

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