Prediction and Optimization of Pharmacokinetic and Toxicity Properties of the Ligand.
A crucial factor for the approval and success of any drug is how it behaves in the body. Many drugs, however, do not reach the market due to poor efficacy or unacceptable side effects. It is therefore important to take these into consideration early in the drug development process, both in the prioritization of potential hits, and optimization of lead compounds. In silico approaches offer a cost and time-effective approach to rapidly screen and optimize pharmacokinetic and toxicity properties. Here we demonstrate the use of the comprehensive analysis system pkCSM, to allow early identification of potential problems, prioritization of hits, and optimization of leads.
['Pires|Douglas E V|DEV|', 'Kaminskas|Lisa M|LM|', 'Ascher|David B|DB|']
D018938:Caco-2 Cells D019295:Computational Biology D003198:Computer Simulation D015195:Drug Design D006801:Humans D008024:Ligands D054852:Small Molecule Libraries
Pharmacokinetics Toxicity Drug development ADMET predictions Computational medicinal chemistry Hit prioritization Lead optimization