5.6. In Silico ADMET Studies

FAF-Drug [41] and DEREK NEXUS version 2.1 [41,42] were used for ADMET analysis and ADME/tox elimination. The ligands were uploaded as Simplified Molecular Input Line Entry System (SMILES) or Structure Data File (SDF) and were scored as “accepted”, “intermediate” and “rejected”. The physicochemical filter used was Drug-likeness. DEREK NEXUS was used to further evaluate the toxicity profiles of the “accepted” and “intermediate” ligands obtained from FAF-Drug. The pharmacological profiles of the chosen leads were also compared to that of five known drugs.