The primary goal of a pharmaceutical company is to discover novel drugs for unmet medical needs. The therapeutic and molecular targets and change quickly over time as new drugs reach the patients or new research reveals that putative targets are either difficult to drug, non-efficacious or associated with unacceptable side effect. In this ever changing landscape computational tools must also evolve to address new tasks and challenges. At Genentech we have adapted to these requirements by developing a set of command line tools that can be combined and integrated with open source and commercial applications to tackle new problems. The talk will discuss how these are integrated to build more complex tools such as a Quantum Mechanical Strain Energy calculator or a QSAR modeling framework and how lightweight web services can be used to integrate these tools with commercial user interfaces making them available to medicinal chemists for compound daily design.

Best in class computational drug discovery platform by integration

2019 Spring National Meeting

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