Software and hardware advancements have led to widespread computer-aided drug design in industry and academia. Although there are over 70 molecular docking programs, only few are widely used; some are designed for personal use, some require additional expertise, and some are not properly vetted or distributed. Here we present the Forecaster computer-aided drug discovery platform, including docking, metabolism prediction, and modular workflows to automate custom experiments. Specifically, self/cross-docking, covalent warheads, metallo-proteins, and virtual screening vignettes will be shown, along with CYP site of metabolism, inhibition, and induction predictions. In the interest of transparency and open science, we put forward curated benchmarking sets, raw data files, and Forecaster input and output files.

Structure-based drug design for all: Tales of benchmarking and accessibility

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.