Drug absorption and pharmacokinetics simulation company Simulations Plus (NASDAQ: SLP) has released version 4.7 of its ClassPharmer software for the analysis of chemical libraries and design of molecular structures. The update is said to enhance data mining and molecule design capabilities.
The software now equips users to replace parts of a candidate molecule with another structure, or scaffold. The scaffold-hopping technique allows chemists to salvage drug candidates that otherwise would have been shelved due to synthetic challenges, intellectual property restrictions, or liabilities in absorption, distribution, metabolism, excretion and toxicity (ADMET). In silico scaffold hopping lets researchers screen hundreds of thousands of replacement scaffolds without synthesizing and testing them.
ClassPharmer may be coupled with the company's ADMET Predictor software.
- here's the announcement [1]
Links:
[1] http://www.reuters.com/article/pressRelease/idUS115100+13-Oct-2009+BW20091013