Chemsearch: collaborative compound libraries with structure-aware browsing

Stephen G Gaffney; Sarah Smaga; Alanna Schepartz; Jeffrey P Townsend

doi:10.1093/bioadv/vbab008

Chemsearch: collaborative compound libraries with structure-aware browsing

Bioinform Adv. 2021 Jul 16;1(1):vbab008. doi: 10.1093/bioadv/vbab008. eCollection 2021.

Authors

Stephen G Gaffney¹, Sarah Smaga², Alanna Schepartz^{2

3}, Jeffrey P Townsend¹

Affiliations

¹ Department of Biostatistics, Yale University School of Public Health, New Haven, CT 06510 USA.
² Department of Chemistry, University of California Berkeley, Berkeley, CA 94705, USA.
³ Department of Molecular & Cellular Biology, University of California Berkeley, Berkeley, CA 94705, USA.

Abstract

Summary: Chemsearch is a cross-platform server application for developing and managing a chemical compound library and associated data files, with an interface for browsing and search that allows for easy navigation to a compound of interest, similar compounds or compounds that have desired structural properties. With provisions for access control and centralized document and data storage, Chemsearch supports collaboration by distributed teams.

Availability and implementation: Chemsearch is a free and open-source Flask web application that can be linked to a Google Workspace account. Source code is available at https://github.com/gem-net/chemsearch (GPLv3 license). A Docker image allowing rapid deployment is available at https://hub.docker.com/r/cgemcci/chemsearch.