KVFinder-web: a web-based application for detecting and characterizing biomolecular cavities

Autor(es)

Guerra, Joao V. S. ; Ribeiro-Filho, Helder, V ; Pereira, Jose G. C. ; Lopes-de-Oliveira, Paulo S.

• Tipo de documento: Artigo Científico
• Fonte: Nucleic Acids Research; v. 51, n. W1, p. 9-pg., 2023-05-04.

Resumo

Molecular interactions that modulate catalytic pro-cesses occur mainly in cavities throughout the molecular surface. Such interactions occur with spe-cific small molecules due to geometric and physico-chemical complementarity with the receptor. In this scenario, we present KVFinder-web, an open-source web-based application of parKVFinder software for cavity detection and characterization of biomolec-ular structures. The KVFinder-web has two inde-pendent components: a RESTful web service and a web graphical portal. Our web service, KVFinder-web service, handles client requests, manages accepted jobs, and performs cavity detection and characterization on accepted jobs. Our graphical web portal, KVFinder-web portal, provides a simple and straightforward page for cavity analysis, which customizes detection parameters, submits jobs to the web service component, and displays cavities and characterizations. We provide a publicly available KVFinder-web at https://kvfinder-web.cnpem.br, run-ning in a cloud environment as docker containers. Further, this deployment type allows KVFinder-web components to be configured locally and customized according to user demand. Hence, users may run jobs on a locally configured service or our public KVFinder-web. (AU)

• Processo FAPESP: 18/00629-0 - Detecção e caracterização de cavidades proteicas através de computação paralela e descritores moleculares
• Beneficiário: Paulo Sergio Lopes de Oliveira
• Modalidade de apoio: Auxílio à Pesquisa - Regular