Genomes to hits in silico and a country path today, a highway tomorrow: A case study of chikungunya
Autor(es): Soni Anjali, Pandey Khushhali M, Ray Pratima, Jayaram B
Resumo: These are exciting times for bioinformaticians, computational biologists - drug designers with the genome - proteome sequences - related structural databases growing at an accelerated pace. The post-genomic era has triggered high expectations for a rapid - successful treatment of diseases. However, in this biological information rich - functional knowledge poor scenario, the challenges are indeed gr-, no less than the assembly of the genome of the whole organism. These include functional annotation of genes, identification of druggable targets, prediction of three-dimensional structures of protein targets from their amino acid sequences, arriving at lead compounds for these targets followed by a transition from bench to bedside. We propose here a Genome to Hits In Silico" strategy (called Dhanvantari) - illustrate it on Chikungunya virus (CHIKV). "Genome to hits" is a novel pathway incorporating a series of steps such as gene prediction, protein tertiary structure determination, active site identification, hit molecule generation, docking - scoring of hits to arrive at lead compounds. The current state of the art for each of the steps in the pathway is high-lighted - the feasibility of creating an automated genome to hits assembly line is discussed."
Palavras-Chave: Genome annotation; Protein folding; Docking and scoring; Lead molecule; CHIKV
Imprenta: Current Pharmaceutical Design, v. 19, n. 26, p. 4687-4700, 2013
Identificador do objeto digital: 10.2174/13816128113199990379
Descritores: Chikungunya virus - Genome ; Chikungunya virus - Molecular structure ; Chikungunya virus - Pathogenesis ; Chikungunya virus - Proteins ; Chikungunya virus - Proteome ; Chikungunya virus - Viral infections ; Chikungunya Virus - Virus
Data de publicação: 2013
