Advanced in silico methods for the development of anti-leishmaniasis and anti-trypanosomiasis agents.

We describe recent applications of some important in silico approaches, such as 2D-QSAR, 3D-QSAR, pharmacophore mapping, molecular docking, and so forth, with the aim of understanding the utility of these techniques for the design of novel therapeutic anti-parasitic agents. This review focus on: (a) advanced computational drug design options; (b) diverse methodologies - e.g.: use of machine learning tools, software solutions, and web-platforms; (c) recent applications and advances in the last five years; (d) experimental validations of in silico predictions; and (e) virtual screening tools; as well as (f) rationale or justification for the selection of these in silico methods. PMID: 30378482 [PubMed - as supplied by publisher]
Source: Current Medicinal Chemistry - Category: Chemistry Authors: Tags: Curr Med Chem Source Type: research