Toward a unified scoring function for native state discrimination and drug-binding pocket recognition-Reference-Cited by-同舟云学术

Toward a unified scoring function for native state discrimination and drug-binding pocket recognition

Published:2018 Issue:25 Volume:20 Page:17148-17155
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Battisti Anna¹²³^ORCID,Zamuner Stefano⁴⁵⁶⁷,Sarti Edoardo⁸⁹¹⁰,Laio Alessandro¹²³¹¹¹²

Affiliation:

1. International School for Advanced Studies (SISSA)

2. I-34136 Trieste

3. Italy

4. Ecole Polytechnique Fédérale de Lausanne (EPFL)

5. Institute of Physics Laboratory of Statistical Biophysics

6. 1015 Lausanne

7. Switzerland

8. National Institute of Neurological Disorders and Stroke

9. Bethesda

10. USA

11. ICTP, International Centre for Theoretical Physics

12. I-34100

Abstract

We introduce a scoring function which considers moieties as fundamental unit suitable for dealing at the same time with protein structure recognition and ligand pocket recognition.

Funder

Associazione Italiana per la Ricerca sul Cancro

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2018/CP/C7CP08170G

Reference49 articles.

1. From Computer Simulations to Human Disease

2. Misfolding of membrane proteins in health and disease: the lady or the tiger?

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5. Incorporating specificity into optimization: evaluation of SPA using CSAR 2014 and CASF 2013 benchmarks

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