In Silico Design, Synthesis, and Biological Testing of Novel
Antimalarial Drug Candidates Generated by Analysis of Public HTS Data
Thursday, May 3, 2012
USA 11:00 a.m. EDT / 10:00 a.m. CDT / 8:00 a.m. PDT / 15:00 GMT
Who should attend?
• Computational chemists
• Medicinal chemists
• R&D Managers
• Malaria researchers
• Researchers in the DMPK area
Robert D. Clark, Ph.D.
Director, Life Sciences
Simulations Plus, Inc.
The webinar will discuss how modern modeling & simulation technology created by Simulations Plus was used to design, in silico, compounds that inhibit the malaria parasite.
The webinar will demonstrate how in silico software tools were used to design new compounds that are active against an important target the first time out. Using public domain databases of molecular structures and experimental data, Simulation Plus’ tools were used to build predictive models of molecular activity against the Plasmodium falciparum parasite. Combining MedChem Studio, MedChem Designer, ADMET Predictor, and GastroPlus software tools for various aspects of the design and analysis enabled the company to home in on 12 promising lead candidates much faster and far more economically than traditional design methods would have allowed. Good in vitro activity against the parasite has been measured in the first 6 compounds tested, with 2 having activity in the 20-60 nanomolar range.
Participants Will Learn:
• How high quality QSAR models can be trained and used in lead selection
• How to anticipate ADMET liabilities
• How to combine substituents to generate novel structures
• How to mine large chemical libraries to identify important chemical scaffolds