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VEGFR\u20102 inhibitors have demonstrated significant anticancer effects by blocking many signaling pathways linked to tumor growth, metastasis, and angiogenesis. Several small compounds, including the well\u2010tolerated sunitinib and sorafenib, have been approved as VEGFR\u20102 inhibitors. However, the widespread side effects linked to these VEGFR\u20102 inhibitors\u2014hypertension, epistaxis, proteinuria, and upper respiratory infection\u2014motivate researchers to search for new VEGFR\u20102 inhibitors with better pharmacokinetic profiles. The key molecular interactions required for the interaction of the small molecules with the protein target to produce the desired pharmacological effects are identified using computer\u2010aided drug design (CADD) methods such as pharmacophore and QSAR modeling, structure\u2010based virtual screening, molecular docking, molecular dynamics (MD) simulation coupled with MM\/PB(GB)SA, and other computational strategies. This review discusses the applications of these methods for VEGFR\u20102 inhibitor design. Future VEGFR\u20102 inhibitor designs may be influenced by this review, which focuses on the current trends of using multiple screening layers to design better inhibitors.<\/jats:p>","DOI":"10.1002\/jmr.3104","type":"journal-article","created":{"date-parts":[[2024,10,10]],"date-time":"2024-10-10T23:12:23Z","timestamp":1728601943000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":13,"title":["Computer\u2010Aided Design of <scp>VEGFR<\/scp>\u20102 Inhibitors as Anticancer Agents: A Review"],"prefix":"10.1002","volume":"38","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-0853-108X","authenticated-orcid":false,"given":"Abdullahi Ibrahim","family":"Uba","sequence":"first","affiliation":[{"name":"Department of Molecular Biology and Genetics Istanbul AREL University  Istanbul Turkey"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2024,10,10]]},"reference":[{"key":"e_1_2_10_2_1","doi-asserted-by":"publisher","DOI":"10.3390\/cancers12051172"},{"key":"e_1_2_10_3_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41392-023-01460-1"},{"key":"e_1_2_10_4_1","doi-asserted-by":"publisher","DOI":"10.1038\/386671a0"},{"key":"e_1_2_10_5_1","doi-asserted-by":"publisher","DOI":"10.1038\/nrclinonc.2009.130"},{"key":"e_1_2_10_6_1","doi-asserted-by":"publisher","DOI":"10.3389\/fcell.2020.00008"},{"key":"e_1_2_10_7_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.bbamcr.2006.10.001"},{"key":"e_1_2_10_8_1","doi-asserted-by":"publisher","DOI":"10.3390\/pharmaceutics15122691"},{"key":"e_1_2_10_9_1","doi-asserted-by":"publisher","DOI":"10.2147\/tcrm.2007.3.2.341"},{"key":"e_1_2_10_10_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.critrevonc.2010.02.012"},{"key":"e_1_2_10_11_1","doi-asserted-by":"publisher","DOI":"10.1038\/sj.bjc.6604988"},{"key":"e_1_2_10_12_1","doi-asserted-by":"publisher","DOI":"10.1002\/cncr.31725"},{"key":"e_1_2_10_13_1","doi-asserted-by":"publisher","DOI":"10.1002\/ijc.28669"},{"key":"e_1_2_10_14_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41419-022-05171-3"},{"key":"e_1_2_10_15_1","article-title":"Current Status of Tivozanib in the Treatment of Patients With Advanced Renal Cell Carcinoma","volume":"15","author":"Sakellakis M.","year":"2023","journal-title":"Cureus"},{"key":"e_1_2_10_16_1","doi-asserted-by":"publisher","DOI":"10.1007\/s10637-020-00925-2"},{"key":"e_1_2_10_17_1","doi-asserted-by":"publisher","DOI":"10.1021\/jm501562a"},{"key":"e_1_2_10_18_1","doi-asserted-by":"publisher","DOI":"10.1093\/neuonc\/noy103"},{"key":"e_1_2_10_19_1","doi-asserted-by":"publisher","DOI":"10.1517\/14712598.2013.810717"},{"key":"e_1_2_10_20_1","doi-asserted-by":"publisher","DOI":"10.1038\/srep17946"},{"key":"e_1_2_10_21_1","doi-asserted-by":"publisher","DOI":"10.1056\/NEJMoa0708857"},{"key":"e_1_2_10_22_1","doi-asserted-by":"publisher","DOI":"10.1056\/NEJMoa060655"},{"key":"e_1_2_10_23_1","doi-asserted-by":"publisher","DOI":"10.1002\/ijc.25864"},{"key":"e_1_2_10_24_1","doi-asserted-by":"publisher","DOI":"10.1186\/s12929-017-0334-z"},{"key":"e_1_2_10_25_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.oraloncology.2014.01.004"},{"key":"e_1_2_10_26_1","doi-asserted-by":"publisher","DOI":"10.1186\/s12885-019-5322-0"},{"key":"e_1_2_10_27_1","doi-asserted-by":"publisher","DOI":"10.1038\/sj.bjc.6603813"},{"key":"e_1_2_10_28_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.bioorg.2023.106425"},{"key":"e_1_2_10_29_1","doi-asserted-by":"publisher","DOI":"10.3390\/ph17010022"},{"key":"e_1_2_10_30_1","doi-asserted-by":"publisher","DOI":"10.3390\/bioengineering9080335"},{"key":"e_1_2_10_31_1","first-page":"123","volume-title":"Physical Chemistry Research at Undergraduate Institutions: Innovative and Impactful Approaches","author":"Uba A. 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