A wave of applications of AI, especially DL in drug discovery, has emerged in recent years [57]. Currently, DL methods have been adopted for drug-likeness research, such as the prediction of molecular aqueous s
Likewise, Ali corresponds to the model et 3 oafl.t3h7 elionrkiegdinlaolgpSubwliitchatlioogn,Pwo/withanXdLTOPGSPA3. The model implemented in SwissADME as lipophilicity descriptor. The third sol- ubility method available in SwissADME is the log S estimated by the FILTER-IT program (version ...
Meade EA, Smith WL, Dewitt DL. Differential inhibition of prostaglandin endoperoxide synthase (cyclooxygenase) isozymes by aspirin and other non-steroidal anti-inflammatory drugs. J Biol Chem. 1993;268(9):6610–4. CAS PubMed Google Scholar Ertl P, Rohde B, Selzer P. Fast calculation of mole...
[36], MW, the number of hydrogen bond donors (nHBD), the number of hydrogen bond acceptors (nHBA), the number of rotatable bonds (nrot), polar surface area (PSA), the number of hydrogen bond donors used by Lipinski’s Rule-of-Five (nHBDL), the number of hydrogen bond acceptors ...
Recently, the metabolite-likeness of the drug space has emerged and has opened a new possibility for exploring human metabolite-like candidates in drug discovery. However, the applicability of metabolite-likeness in drug discovery has been largely unexpl