Freely Accessible Databases of Commercial Compounds For High- Throughput Virtual Screenings

Armenio      Jorge Moura Barbosa; Alberto      Del Rio

Abstract

In the last decades computer-aided drug design techniques have been successfully used to guide the selection of new hit compounds with biological activity. These methods, that include a broad range of chemoinformatic and computational chemistry algorithms, are still disciplines in full bloom. In particular, virtual screening procedures have celebrated a great popularity for the rapid and cost-effective assessment of large chemical libraries of commercial compounds. While the usage of in silico techniques promises an effective speed-up at the early-stage of the development of new active compounds, computational projects starting from scratch with raw chemical data are often associated with resource- and time-consuming preparation protocols, almost blunting the advantages of using these techniques. In order to help facing these difficulties, in the last years several chemoinformatic projects and tools have emerged in literature and have been useful in preparing curated databases of chemical compounds for high-throughput virtual screening purposes. The review will focus on the detailed analysis of free databases of commercial chemical compounds that are currently employed in virtual screening campaigns for drug design. The scope of this review is to compare such databases and suggest the reader on how and in which conditions the usage of these databases could be recommended.

Keywords: Commercial compounds, computer-aided drug design, free molecular databases, molecular docking, pharmacophore, virtual screenings

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