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Journal of Computer-Aided Molecular Design

IF3.1
Papers2435
Citations5791
Journal Papers 2428
Publication Date
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Chiral atom-centered scalar triple products for predicting enantiomer elution order in HPLC
deleteJournal of Computer-Aided Molecular Design
IF3.1
delete2026-08-14
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PREAI
deleteAlexandre V. Costa; Abdulwahab Hussein; Joao Aires-de-Sousa
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Targeting WEE1 kinase: an integrated machine learning–cheminformatics framework for ultra-large-scale virtual screening and novel inhibitor discovery
deleteJournal of Computer-Aided Molecular Design
IF3.1
delete2026-08-14
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PREAI
deleteRajesh Muthuraj; Manasa Pacharla; Nehal Arvind Kumar; Dhanushya Gopal; Mohit Agrawal; Angelin Preetha Sathiyanathan; Prem Kumar; Rosemary Edwin; Jaikanth Chandrasekaran
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Active ingredients and molecular targets of Tripterygium wilfordii against colorectal cancer: network pharmacology, molecular docking, molecular dynamics simulations and in vitro evaluation
deleteJournal of Computer-Aided Molecular Design
IF3.1
delete2026-08-13
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deleteQian Gu; Shilei Zhao; Xin Zhang; Lijuan Zhou; Xi Wu; Wenyan Bian; Canhong Zhu; Gongxun Tan
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Ganoderic acid D as a potential modulator of steroidogenic enzymes: Protective effects of Cucurbita maxima Duch. seed extract against nonylphenol-induced reproductive toxicity
deleteJournal of Computer-Aided Molecular Design
IF3.1
delete2026-08-12
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PREAI
deleteTaslema Begum; Sagarika Dutta; Queen Saikia; Jogen Chandra Kalita
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QSAR, molecular dynamics, and biological evaluation of novel myeloperoxidase inhibitors via ligand-based pharmacophore modeling as potential anticancer agents
deleteJournal of Computer-Aided Molecular Design
IF3.1
delete2026-08-10
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PREAI
deleteMaysoon Raed Alnajdawi; Habibah A. Wahab; Belal O. Al-Najjar; Ibrahim D. Aldeeb; Mansour Al-Sayed Ahmad; Ali Attiq; Waqas Ahmad
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In silico identification of selective cyclodecapeptide inhibitors targeting Plasmodium falciparum Grp78 chaperone
deleteJournal of Computer-Aided Molecular Design
IF3.1
delete2026-08-01
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deleteWendy Mthembu; Adeshina Odugbemi; Florence Lisa Muzenda; Marina Rautenbach; Tawanda Zininga
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Innovative approaches to therapeutic target discovery amid the global challenge of antimicrobial resistance
deleteJournal of Computer-Aided Molecular Design
IF3.1
delete2026-07-30
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deleteThayssa de Oliveira Teixeira; Ruana Carolina Cabral da Silva; Maria Cidinaria Silva Alves; Rousilândia de Araujo Silva; José Eduardo Souza Echeverria; Simone Simionatto
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Design of a metabolically-stable peptide therapeutic with triple-hormone-receptor agonist activity
deleteJournal of Computer-Aided Molecular Design
IF3.1
delete2026-07-30
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deleteShubham Vishnoi; Sarah Hudson; Shayon Bhattacharya; Damien Thompson
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Prediction of solubility of hydrogen in chemicals using QSPR-based machine learning approach: a comparative study
deleteJournal of Computer-Aided Molecular Design
IF3.1
delete2026-07-29
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deleteAli Ebrahimpoor Gorji; Ville Alopaeus
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Immunomodulatory activity of Inula viscosa (L.) compounds identified via LC–ESI–MS and their COX-2-targeted anti-inflammatory potential: in vitro, in vivo and in silico analysis
deleteJournal of Computer-Aided Molecular Design
IF3.1
delete2026-07-25
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deleteSara Ouari; Nadia Benzidane; Sonia Yahiaoui; Mohamed Sofiane Merakeb; Maria Trapali; Safia Afenai; Lekhmici Arrar; Noureddine Bribi
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Correction: Anticonvulsant activity of aza-Biginelli derivatives related to JM-II-43 A and HSAB-based rationalization of their pharmacological profile
deleteJournal of Computer-Aided Molecular Design
IF3.1
delete2026-07-23
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deleteHulme Ríos-Guerra; Harold Alexis Prada-Ramírez; Benjamín Velasco-Bejarano; Margarita López-Martínez; Judith Espinosa Espinosa-Raya; Alfredo Briones-Arandas; René Miranda-Ruvalcaba; María Inés Nicolás-Vázquez; Raquel Gómez-Pliego
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Structure-optimization and structure-activity relationship of diphenylpyrazinyl aminoalkoxyacetic acid derivatives: piperidine substitution and hydrophobic modification as key strategies for IP receptor agonists
deleteJournal of Computer-Aided Molecular Design
IF3.1
delete2026-07-23
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PREAI
deleteXianrong Cai; Liyan Gao; Juping Cheng; Yuhe Wang; Guiying Liu; Xiaoyan Ma; Qingquan Fu; Jingguang Lu; Xiaoli An; Zhenqiang Mu
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Design, synthesis, biological evaluation, and in silico analysis of novel coumarin carboxamides as acetylcholinesterase and butyrylcholinesterase inhibitors and anticancer agents
deleteJournal of Computer-Aided Molecular Design
IF3.1
delete2026-07-22
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deleteKadircan Ural; Bulent Ozpolat; Ferah Comert Onder
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Oxidation-derived metabolites sustain the antioxidant network of quercetin
deleteJournal of Computer-Aided Molecular Design
IF3.1
delete2026-07-18
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deleteYue Wang; Zhengwen Li; Ming Zhang; Berta Cillero-Pastor
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Deep generative models for 3D structure-based drug design and molecular optimisation: a comprehensive survey
deleteJournal of Computer-Aided Molecular Design
IF3.1
delete2026-07-16
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deleteYin Zhang; Yuyouqiang Fu; Guishen Wang
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HighDB: a structure-annotated cyclic peptide database for comparative analysis, template retrieval, and design-oriented applications
deleteJournal of Computer-Aided Molecular Design
IF3.1
delete2026-07-14
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deleteYiqi Xu; Ning Zhu; Tianfeng Shang; Shiyi Yao; Hongliang Duan
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Integrating lncRNA data for prediction of miRNA-disease association using network fusion and matrix completion
deleteJournal of Computer-Aided Molecular Design
IF3.1
delete2026-07-11
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PREAI
deleteAhmet Toprak
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N-aryl oleamides derived from indonesian palm oil as anticancer agents: from in silico design to synthesis and in vitro assay
deleteJournal of Computer-Aided Molecular Design
IF3.1
delete2026-07-11
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PREAI
deleteJumina; Umi Nurwahidah; Yehezkiel Steven Kurniawan; Robby Noor Cahyono; Ervan Yudha; Naresh Kumar; Bambang Purwono; Eti Nurwening Sholikhah
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Theoretical study for investigating three experimental dose–response curves of rosy odorants on human olfactory receptor OR2A25 via molecular docking calculations and statistical physics modeling
deleteJournal of Computer-Aided Molecular Design
IF3.1
delete2026-07-08
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PREAI
deleteIsmahene Ben Khemis; Fatma Aouaini; Salah Knani; Mohamed Houcine Dhaou; Abdelmottaleb Ben Lamine
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N2-substituted triazoles as trypanothione reductase inhibitors: in silico evaluation, synthesis, and anti-leishmanial activity
deleteJournal of Computer-Aided Molecular Design
IF3.1
delete2026-07-08
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PREAI
deleteMahender Thatikayala; Sanjeev Kumar Sahu
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