In silico resources enabling and supporting chemical biology and the first steps of drug discovery have blossomed during these past twenty years. For example, in 2005, I found about 500 databases and in silico tools (online and standalone packages) that could be of particular interest to medicinal chemistry. These included some databases with annotated small molecules and targets, structural predictions and analysis of (putative) therapeutic targets, ligand-based and structure-based virtual screening tools, QSAR models and ADME-Tox prediction engines... In 2019, I now have a compilation of about 3200 URLs (www.vls3d.com), dedicated to structural bioinformatics and chemoinformatics. Among these, about 265 online tools and databases can be used to assist the design of chemical probes including short peptides and drug candidates. Clearly, if fully exploited, these inspiring tools and databases help to identify bioactive molecules, to improve the properties of small compounds and to investigate targets, off-targets and anti-targets. I will highlight some recently reported web services in the field of chemo- and pharmaco-informatics, discuss approaches that are usually needed during the course of a project and give some some examples of tools developed in our laboratory such as FAF-Drugs, AMMOS and MTiOpenScreen.

Designing drug candidates and chemical probes in cyberspace

2019 Spring National Meeting

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