Computational Molecular Biology 2024, Vol.14, No.3, 115-124 http://bioscipublisher.com/index.php/cmb 124 Jiménez-Luna J., Grisoni F., Weskamp N., and Schneider G., 2021, Artificial intelligence in drug discovery: recent advances and future perspectives, Expert Opinion on Drug Discovery, 16(9): 949-959. https://doi.org/10.1080/17460441.2021.1909567 Keith J., Vassilev-Galindo V., Cheng B., Chmiela S., Gastegger M., Müller K., and Tkatchenko A., 2021, Combining machine learning and computational chemistry for predictive insights into chemical systems, Chemical Reviews, 121: 9816-9872. https://doi.org/10.1021/acs.chemrev.1c00107 Leelananda S., and Lindert S., 2016, Computational methods in drug discovery, Beilstein Journal of Organic Chemistry, 66(1): 334-395. https://doi.org/10.3762/bjoc.12.267 Lima A.N., Philot E.A., Trossini G.H.G., Scott L.P.B., Maltarollo V.G., and Honório K.M., 2016, Use of machine learning approaches for novel drug discovery, Expert Opinion on Drug Discovery, 11(3): 225-239. https://doi.org/10.1517/17460441.2016.1146250 Lin X.Q., Li X., and Lin X.B., 2020, A review on applications of computational methods in drug screening and design, Molecules, 25(6): 1375. https://doi.org/10.3390/molecules25061375 Liu X.W., Shi D.F., Zhou S.Y., Liu H.L., Liu H.X., and Yao X.J., 2018, Molecular dynamics simulations and novel drug discovery, Expert Opinion on Drug Discovery, 13(1): 23-37. https://doi.org/10.1080/17460441.2018.1403419 Macalino S., Gosu V., Hong S., and Choi S., 2015, Role of computer-aided drug design in modern drug discovery, Archives of Pharmacal Research, 38: 1686-1701. https://doi.org/10.1007/s12272-015-0640-5 Niazi S.K., and Mariam Z., 2023, Computer-aided drug design and drug discovery: a prospective analysis, Pharmaceuticals, 17(1): 22. https://doi.org/10.3390/ph17010022 Paananen J., and Fortino V., 2019, An omics perspective on drug target discovery platforms, Briefings in Bioinformatics, 21: 1937-1953. https://doi.org/10.1093/bib/bbz122 Persico M., Di Dato A., Orteca N., Cimino P., Novellino E., and Fattorusso C., 2016, Use of integrated computational approaches in the search for new therapeutic agents, Molecular Informatics, 35(8-9): 309-325. https://doi.org/10.1002/minf.201501028 Rosales-Hernández M., and Correa-Basurto J., 2015, The importance of employing computational resources for the automation of drug discovery, Expert Opinion on Drug Discovery, 10: 213-219. https://doi.org/10.1517/17460441.2015.1005071 Salo-Ahen O.M.H., Alanko I., Bhadane R.V., Bonvin A.M.J.J., Honorato R., Hossain S., Juffer A.H., Kabedev A., Lahtela-Kakkonen M., Larsen A., Lescrinier E., Marimuthu P., Mirza M., Mustafa G., Nunes-Alves A., Pantsar T., Saadabadi A.S., Singaravelu K., and Vanmeert M.U., 2020, Molecular dynamics simulations in drug discovery and pharmaceutical development, Processes, 9(1): 71. https://doi.org/10.3390/pr9010071 Sliwoski G., Kothiwale S., Meiler J., and Lowe E., 2014, Computational methods in drug discovery, Pharmacological Reviews, 66: 334-395. https://doi.org/10.1124/pr.112.007336 Vivo M., Masetti M., Bottegoni G., and Cavalli A., 2016, Role of molecular dynamics and related methods in drug discovery, Journal of Medicinal Chemistry, 59(9): 4035-4061. https://doi.org/10.1021/acs.jmedchem.5b01684 Wang L., Wu Y., Deng Y., Kim B., Pierce L., Krilov G., Lupyan D., Robinson S., Dahlgren M., Greenwood J., Romero D., Masse C., Knight J., Steinbrecher T., Beuming T., Damm W., Harder E., Sherman W., Brewer M., Wester R., Murcko M., Frye L., Farid R., Lin T., Mobley D., Jorgensen W., Berne B., Friesner R., and Abel R., 2015, Accurate and reliable prediction of relative ligand binding potency in prospective drug discovery by way of a modern free-energy calculation protocol and force field, Journal of the American Chemical Society, 137(7): 2695-2703. https://doi.org/10.1021/ja512751q Yang X., Wang Y., Byrne R., Schneider G., and Yang S., 2019, Concepts of artificial intelligence for computer-assisted drug discovery, Chemical Reviews, 119(18): 10520-10594. https://doi.org/10.1021/acs.chemrev.8b00728 Yuguda Y.M., Magaji Y., Unuebho I.E., and Dhanushya J., 2023, Emerging trends in computational approaches for drug discovery in molecular biology, GSC Biological and Pharmaceutical Sciences, 24(3): 202-213. https://doi.org/10.30574/gscbps.2023.24.3.0340
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