标题/作者	年份
Molecular docking: shifting paradigms in drug discovery L Pinzi, G Rastelli International journal of molecular sciences 20 (18), 4331	2019
Artificial intelligence to deep learning: machine intelligence approach for drug discovery R Gupta, D Srivastava, M Sahu, S Tiwari, RK Ambasta, P Kumar Molecular diversity 25, 1315-1360	2021
Engineering cytochrome P450 enzyme systems for biomedical and biotechnological applications Z Li, Y Jiang, FP Guengerich, L Ma, S Li, W Zhang Journal of Biological Chemistry 295 (3), 833-849	2020
Advances in de novo drug design: from conventional to machine learning methods VD Mouchlis, A Afantitis, A Serra, M Fratello, AG Papadiamantis, V Aidinis, ... International journal of molecular sciences 22 (4), 1676	2021
Thermodynamics and kinetics of drug-target binding by molecular simulation S Decherchi, A Cavalli Chemical Reviews 120 (23), 12788-12833	2020
Ten quick tips for homology modeling of high-resolution protein 3D structures Y Haddad, V Adam, Z Heger PLoS computational biology 16 (4), e1007449	2020
Virtual screening web servers: designing chemical probes and drug candidates in the cyberspace N Singh, L Chaput, BO Villoutreix Briefings in bioinformatics 22 (2), 1790-1818	2021
An updated review of computer-aided drug design and its application to COVID-19 AB Gurung, MA Ali, J Lee, MA Farah, KM Al-Anazi BioMed research international 2021	2021
Thera-SAbDab: the therapeutic structural antibody database MIJ Raybould, C Marks, AP Lewis, J Shi, A Bujotzek, B Taddese, ... Nucleic acids research 48 (D1), D383-D388	2020
Homology modeling in the time of collective and artificial intelligence T Hameduh, Y Haddad, V Adam, Z Heger Computational and structural biotechnology journal 18, 3494-3506	2020
Structure and dynamics of membrane protein in SARS-CoV-2 R Mahtarin, S Islam, MJ Islam, MO Ullah, MA Ali, MA Halim Journal of Biomolecular Structure and Dynamics 40 (10), 4725-4738	2022
Thiazole-Based Thiosemicarbazones: Synthesis, Cytotoxicity Evaluation and Molecular Docking Study SM Gomha, HA Abdelhady, DZH Hassain, AH Abdelmonsef, M El-Naggar, ... Drug design, development and therapy, 659-677	2021
Structure-based methods for binding mode and binding affinity prediction for peptide-MHC complexes DA Antunes, JR Abella, D Devaurs, MM Rigo, LE Kavraki Current topics in medicinal chemistry 18 (26), 2239-2255	2018
Review on multiple facets of drug resistance: a rising challenge in the 21st century M Saha, A Sarkar Journal of xenobiotics 11 (4), 197-214	2021
Incorporating machine learning into established bioinformatics frameworks N Auslander, AB Gussow, EV Koonin International journal of molecular sciences 22 (6), 2903	2021
Current computational methods for predicting protein interactions of natural products AFA Moumbock, J Li, P Mishra, M Gao, S Günther Computational and Structural Biotechnology Journal 17, 1367-1376	2019
Using molecular docking and molecular dynamics to investigate protein-ligand interactions CJ Morris, DD Corte Modern Physics Letters B 35 (08), 2130002	2021
Homology modelling and molecular docking studies of selected substituted benzo [d] imidazol-1-yl) methyl) benzimidamide scaffolds on Plasmodium falciparum adenylosuccinate lyase receptor GO Oduselu, OO Ajani, YU Ajamma, B Brors, E Adebiyi Bioinformatics and biology insights 13, 1177932219865533	2019
Drug design by pharmacophore and virtual screening approach D Giordano, C Biancaniello, MA Argenio, A Facchiano Pharmaceuticals 15 (5), 646	2022
Quantitative structure–activity relationships analysis, homology modeling, docking and molecular dynamics studies of triterpenoid saponins as Kirsten rat sarcoma inhibitors M Stitou, H Toufik, M Bouachrine, F Lamchouri Journal of Biomolecular Structure and Dynamics 39 (1), 152-170	2021

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