The Use of In Silico Models Within a Large Pharmaceutical Company.
The present contribution describes how in silico models are applied at different stages of the drug discovery process in the pharmaceutical industry. A thorough description of the most relevant computational methods and tools is given along with an in-depth evaluation of their performance in the context of potential genotoxic impurities assessment.The challenges of predicting the outcome of highly complex studies are discussed followed by considerations on how novel ways to manage, store, share and analyze data may advance knowledge and facilitate modeling efforts.
Roche Pharmaceutical Research and Early Development, Pharmaceutical Sciences, Roche Innovation Center Basel, Basel, Switzerland. alessandro.brigo@roche.com.
Alessandro
A
Brigo
Roche Pharmaceutical Research and Early Development, Pharmaceutical Sciences, Roche Innovation Center Basel, Basel, Switzerland.
Wolfgang
W
Muster
D019295:Computational Biology / Q000379:methods; D003198:Computer Simulation; D055808:Drug Discovery / Q000379:methods* / Q000458:organization & administration*; D004345:Drug Industry; D006801:Humans; D021281:Quantitative Structure-Activity Relationship; D018675:Toxicity Tests
Drug discovery; Genotoxicity; Lead optimization; TTC