Читать книгу Computation in BioInformatics - Группа авторов - Страница 24

It plays an important role in the process of drug discovery. Most drugs with poor pharmacokinetic and toxicity predictions fail in the clinical trials. The toxicity and the molecular property are important properties in a drug whose prediction will help in determining the positivity or negativity of the drug during clinical trials. This method of prediction follows Lipinski’s rule of five [45]. The Lipinski’s rule of five states that HBAs must be less than 10, HBDs must be less than 5, MW of the ligand must not be more than 500 Daltons; the number of rotatable bonds should be less than 10 and the milogP value must be less than five. The Lipinski’s rule accepts compounds with one violation and those satisfying these rules can be orally available for humans. Softwares like PreADMET, VolSurf, admet-SAR, QikProp, PASS, and Molinspiration are used for ADME prediction [46, 47].

 MOLINSPIRATION: It provides a wide range of cheminformatic softwares and tools which supports manipulation and processing of molecules. It also includes SD file conversion, SMILES, fragmentation of molecules, creation of tautomers, and calculating molecular properties that are required in QSAR, modeling and designing of drugs, depiction of high quality molecule, and molecular database tools which supports substructure and similarity searches. Molinspiration is user friendly and can be easily accessed at https://www.molinspiration.com/.