Multistep Reaction Based De Novo Drug Design: Generating Synthetically Feasible Design Ideas

We describe a “multistep reaction driven” evolutionary algorithm approach to de novo molecular design. Structures generated by the approach include a proposed synthesis path intended to aid the chemist in assessing the synthetic feasibility of the ideas that are generated. The methodology is independent of how the design ideas are scored, allowing multicriteria drug design […]

Read More
Topics:

Virtual screening for R-groups, including predicted pIC50 contributions, within large structural databases, using Topomer CoMFA

Multiple R-groups (monovalent fragments) are implicitly accessible within most of the molecular structures that populate large structural databases. R-group searching would desirably consider pIC50 contribution forecasts as well as ligand similarities or docking scores. However, R-group searching, with or without pIC50 forecasts, is currently not practical. The most prevalent and reliable source of pIC50 predictions, […]

Read More
Topics:

Synthetic Chemistry + CADD = Muse Invent

Brian Masek

Welcome! We’re excited to launch Certara’s blog. This gives us a chance to comment on important news and topics in the rapidly changing world of drug development. Our blog will offer more than one contributor to ensure you get multiple perspectives on the issues impacting us all. We hope that you’ll share your comments about our solutions […]

Read More
Topics: Drug Discovery
Learn More
LinkedIn