Predicting protein–ligand binding affinity and correcting crystal structures with quantum mechanical calculations: lactate dehydrogenase A-Reference-Cited by-同舟云学术

Predicting protein–ligand binding affinity and correcting crystal structures with quantum mechanical calculations: lactate dehydrogenase A

Published:2019 Issue:7 Volume:10 Page:2218-2227
ISSN:2041-6520
Container-title:Chemical Science
language:en
Short-container-title:Chem. Sci.

Author:

Lukac Iva¹²³⁴^ORCID,Abdelhakim Hend¹²³⁴^ORCID,Ward Richard A.⁵⁶⁴^ORCID,St-Gallay Stephen A.⁷⁸⁴^ORCID,Madden Judith C.¹²³⁴^ORCID,Leach Andrew G.¹²³⁴^ORCID

Affiliation:

1. School of Pharmacy and Biomolecular Sciences

2. Liverpool John Moores University

3. Liverpool

4. UK

5. Chemistry, Oncology, IMED Biotech Unit

6. Cambridge

7. Sygnature Discovery Ltd

8. Nottingham

Abstract

Quantum calculations plus lipophilicity (log P) lead to usefully accurate predictions of binding affinity that allow correction of crystal structures.

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2019/SC/C8SC04564J

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