virtual screening drug discovery 4 molecular docking 4 molecular dynamics 4 molecular modeling 4 Research & information: general 3 molecular dynamics simulation 3 ADME 2 ADMET 2 Chemistry 2 FimH 2 Medicine 2 Science: general issues 2 acetylcholinesterase 2 anticancer 2 antioxidant activity 2 antitumor activity 2 apoptosis 2 chemical synthesis 2 cytotoxic activity 2 cytotoxicity 2 deep learning 2 docking 2 drug design 2 drug resistance 2 flavonoid 2 homology modeling 2 inflammation 2 metadynamics 2 molecular dynamics (MD) simulation 2