Ординатура / Хирургия / Библиотека им академика М.И. Перельмана / Книга_5571_Библиотеки_им_академика_М_И_Перельмана

, or OpenEye OMEGA are cited. Severalfreestandaloneoronlinetoolsarealsoavailable.Balloon [291] (http://users.abo. fi/mivainio/balloon/), smi2sdf (http://www.chembiogrid.org/cheminfo/smi23d/#ack), The Dundee PRODRG2 Server [292] (http://davapc1.bioch.dundee.ac.uk/prodrg/), FROG [293] (http://bioserv.rpbs.jussieu.fr/cgi-bin/Frog), and DG-AMMOS (http:// www.vls3d.com/DGAMMOS/DG-AMMOS.tar.gz) are cited.

Below is the list of different types of in silico filtering tools pharmaceutical companies have used to process their compound collections.

At Bayer HealthCare Pharma, chemoinformatics tools and in silico ADME/Tox predictions are usually used in the early hit discovery phase and during the hit-to-lead optimization steps [123, 294]. These techniques are employed just after the screening hits have been validated and prior to in vitro and in vivo characterization. Bayer has developed an in-house system to flag compounds, named TLs for “traffic lights” and where different values are summed to derive an in silico oral PhysChem score ranging from 0 to 10. The lower the values, the more the compounds are suitable for oral administration. The traffic lights involve TL Microsomal Clearance Alert, TL CYP Inh Alert, TL hERG Inh Alert, TL Undesirable Groups, the PhysChem score derived from the values of TL Solubility score (50, 10–50, 10), TL C log P (3, 3–5, 5), TL MWcorr (400, 400–500, 500), TL PSA (120, 120–140, 140), TL RotBonds (7, 8–10, 11), and the TL Caco-2 score built from a decision tree that involves H-bond acidity and basicity, PSA, MW, and charges. Bayer has recently developed CypScore [295], an in silico tool able to predict the likely sites of cytochrome P450-mediated metabolism of drug-like organic molecules.