Combination of pose and rank consensus in docking-based virtual screening: the best of both worlds-Reference-Cited by-同舟云学术

Combination of pose and rank consensus in docking-based virtual screening: the best of both worlds

Published:2021 Issue:56 Volume:11 Page:35383-35391
ISSN:2046-2069
Container-title:RSC Advances
language:en
Short-container-title:RSC Adv.

Author:

Scardino Valeria¹²,Bollini Mariela³,Cavasotto Claudio N.²⁴⁵^ORCID

Affiliation:

1. Meton AI, Inc., Wilmington, DE, 19801, USA

2. Austral Institute for Applied Artificial Intelligence, Universidad Austral, Pilar, Buenos Aires, Argentina

3. Centro de Investigaciones en BioNanociencias (CIBION), Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET), Ciudad de Buenos Aires, Argentina

4. Computational Drug Design and Biomedical Informatics Laboratory, Instituto de Investigaciones en Medicina Traslacional (IIMT), Universidad Austral-CONICET, Pilar, Buenos Aires, Argentina

5. Facultad de Ciencias Biomédicas, and Facultad de Ingeniería, Universidad Austral, Pilar, Buenos Aires, Argentina

Abstract

The new methodology named Pose/Ranking Consensus (PRC) combines both pose and ranking consensus strategies. It displays an enhanced performance in terms of enrichment factor and hit rate, ensuring the recovery of a suitable number of ligands.

Funder

Fondo para la Investigación Científica y Tecnológica

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemical Engineering,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2021/RA/D1RA05785E

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