Protein-Ligand Docking in the New Millennium - A Retrospective of 10 Years in the Field

• Type: Article in International Scientific Journal
• Date: 2013

Authors

Sousa, SF (Author) FCUP; Ribeiro, AJM (Author) Other; Coimbra, JTS (Author) Other; Neves, RPP (Author) Other; Martins, SA (Author) Other; Moorthy, NSHN (Author) Other; Fernandes, PA (Author) FCUP; Ramos, MJ (Author) FCUP

Journal

Title: Current Medicinal Chemistry

Vol. 20

Pages: 2296-2314

ISSN: 0929-8673

Publisher: Bentham Science

Indexing

ISI Web of Knowledge - 149 Citations

Scopus - 175 Citations

Scientific classification

FOS: Medical and Health sciences > Basic medicine

Other information

Authenticus ID: P-005-0FY

DOI: 10.2174/0929867311320180002

Abstract (EN): Protein-ligand docking is currently an important tool in drug discovery efforts and an active area of research that has been the subject of important developments over the last decade. These are well portrayed in the rising number of available protein-ligand docking software programs, increasing level of sophistication of its most recent applications, and growing number of users. While starting by summarizing the key concepts in protein-ligand docking, this article presents an analysis of the evolution of this important field of research over the past decade. Particular attention is given to the massive range of alternatives, in terms of protein-ligand docking software programs currently available. The emerging trends in this field are the subject of special attention, while old established docking alternatives are critically revisited. Current challenges in the field of protein-ligand docking such as the treatment of protein flexibility, the presence of structural water molecules and its effect in docking, and the entropy of binding are dissected and discussed, trying to anticipate the next years in the field.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 19