Rapid ADME Filters for Lead Discovery
Tudor Ionel Oprea, Paolo Benedetti, Giuliano Berellini, Marius Olah, Kim Fejgin, Scott K. Boyer · Methods and principles in medicinal chemistry · 2005
This chapter contains sections titled: Introduction The Rule of Five (Ro5) as ADME Filter Molecular Interaction Fields (MIFs): VolSurf MIF-based ADME Models Clinical Pharmacokinetics (PK) and Toxicological (Tox) Datasets VolSurf in Clinical PK Data Modeling ChemGPS-VolSurf (GPSVS) in Clinical PK Property Modeling ADME Filters: GPSVS vs. Ro5 PENGUINS: Ultrafast ADME Filter Integrated ADME and Binding Affinity Predictions Conclusions