A review of ligand-based virtual screening web tools and screening algorithms in large molecular databases in the age of big data
Virtual screening has become a widely used technique for helping in drug discovery processes. The key to this success is its ability to aid in the identification of novel bioactive compounds by screening large molecular databases. Several web servers have emerged in the last few years supplying plat...
| Autores: | , , |
|---|---|
| Formato: | artículo |
| Fecha de publicación: | 2018 |
| País: | España |
| Recursos: | Universidad Católica San Antonio de Murcia (UCAM) |
| Repositorio: | RIUCAM. Repositorio Institucional de la Universidad Católica San Antonio de Murcia |
| OAI Identifier: | oai:repositorio.ucam.edu:10952/9560 |
| Acesso em linha: | http://hdl.handle.net/10952/9560 |
| Access Level: | acceso abierto |
| Palavra-chave: | Chemical database Molecular fingerprints Similarity searching Web servers Pharmacophore modeling Molecular representation Descriptors Chemical space Virtual screening |
| Resumo: | Virtual screening has become a widely used technique for helping in drug discovery processes. The key to this success is its ability to aid in the identification of novel bioactive compounds by screening large molecular databases. Several web servers have emerged in the last few years supplying platforms to guide users in screening publicly accessible chemical databases in a reasonable time. In this review, we discuss a representative set of online virtual screening servers and their underlying similarity algorithms. Other related topics, such as molecular representation or freely accessible databases are also treated. The most relevant contributions to this review arise from critical discussions concerning the pros and cons of servers and algorithms, and the challenges that future works must solve in a virtual screening framework. |
|---|