logo
CanyamAI summaries for academic research
language
MobileMobile
  • Phone FeatureWeChat Mini Program
EnglishEnglish
noticeNotice
BlogBlog
delete
arrow
BackJournal Details
J

Journal of Computer-Aided Molecular Design

IF3.1
Papers2492
Citations5791
Journal Papers 2485
Publication Date
delete
Computer-aided molecular engineering of novel imidazolone–chalcone conjugates as antidiabetic agent: synthesis, molecular docking, DFT study, enzyme kinetics and ADME profiling
deleteJournal of Computer-Aided Molecular Design
IF3.1
delete2026-10-08
delete0
PREAI
deleteTayyiaba Iqbal; Sampath Chinnam; Iftikhar Hussain; Masi A. Almalki; Sobhi M. Gomha; Magdi E. A. Zaki; Khasan Kayumov; Aftab Ahmad Khan; Rania H. Taha; Faoz H. Al-Atawi; Ahmad Irfan; Shoaib Khan
deleteShare
deleteSave
DeepFusion-ACSM: an interpretable hybrid ML-DL ensemble model for anticancer small-molecule activity prediction
deleteJournal of Computer-Aided Molecular Design
IF3.1
delete2026-10-08
delete0
PREAI
deleteDeepak Devakumar Sagayaraj; Priya Dharshini Balaji; Arvin Anand; Suriya Murugavel; Subathra Selvam; Thirumurthy Madhavan
deleteShare
deleteSave
Are QM/MM models systematically improvable? A case study on carbonic anhydrase binding affinities
deleteJournal of Computer-Aided Molecular Design
IF3.1
delete2026-10-07
delete0
deleteOAAI
deleteHaedam Mun; Junming Ho
deleteShare
deleteSave
Identification of new ER-targeted anticancer hits active against MCF-7 breast cancer cells in the marine fungal secondary metabolite library using computative and experimental approaches
deleteJournal of Computer-Aided Molecular Design
IF3.1
delete2026-10-07
delete0
PREAI
deleteEkaterina A. Yurchenko; Liliana E. Nesterenko; Leonid A. Kaluzhskiy; Evgeniy O. Yablokov; Ekaterina A. Chingizova; Ekaterina A. Lesovaya; Alexis S. Ivanov; Dmitry L. Aminin; Anton N. Yurchenko
deleteShare
deleteSave
Automated pharmacophore hypothesis generator for SILCS-Pharm: ph4gen
deleteJournal of Computer-Aided Molecular Design
IF3.1
delete2026-10-07
delete0
PREAI
deleteErik B. Nordquist; Alexander D. MacKerell
deleteShare
deleteSave
A critical appraisal of structure-based virtual screening, binding free energy methods, and AI-driven molecular design across the evolving computational landscape of drug discovery
deleteJournal of Computer-Aided Molecular Design
IF3.1
delete2026-10-05
delete0
PREAI
deleteOluwaseun E. Agboola; Samuel S. Agboola; Odunayo Selimot Adedeji; Temitope C. Aribigbola; Olutosin S. Ilesanmi; Babasola Aiyeku
deleteShare
deleteSave
Advanced insights into the adsorption mechanism of coumarin compounds on mouse olfactory receptors: a statistical physics, thermodynamic, and molecular docking analysis
deleteJournal of Computer-Aided Molecular Design
IF3.1
delete2026-10-03
delete0
PREAI
deleteHouda Smati; Mohamed Bouzid; Yosra Ben Torkia; Fatma Aouaini; Berihem Basha; Abdelmottaleb Ben Lamine
deleteShare
deleteSave
Conformer-covariance diagnostics for aqueous solubility
deleteJournal of Computer-Aided Molecular Design
IF3.1
delete2026-10-03
delete0
PREAI
deleteSarmad Waleed; Shams ul Islam; Muhammad Saleem; Mudassar Ahmed
deleteShare
deleteSave
DFT and TD-DFT insights into the conformational, electronic, and spectral properties of purine-based glycol nucleic acid (GNA) monophosphates and their Zn(II) coordination effects
deleteJournal of Computer-Aided Molecular Design
IF3.1
delete2026-10-01
delete0
PREAI
deleteMwikwm Basumatary; Gunajyoti Das
deleteShare
deleteSave
Machine learning for discovering anticancer compounds from plants and elucidating their mechanisms
deleteJournal of Computer-Aided Molecular Design
IF3.1
delete2026-10-01
delete0
PREAI
deleteChenyu Zhang; Shanxue Jiang; Yushuang Li; Lizhen Ma
deleteShare
deleteSave
In silico designing of small molecules for targeting RNA: current landscape and future directions
deleteJournal of Computer-Aided Molecular Design
IF3.1
delete2026-10-01
delete0
PREAI
deleteAkansha Pandit; Elagandhula Sathish; Omprakash Sharma; Shri J. C. Jain; Chinnaiyan Ramasubramanian; Sapna Joshi; Mamta F. Singh
deleteShare
deleteSave
Biological activity, DNA/BSA interaction and computational insights into a tetrazole-based compound as a potential antimicrobial agent
deleteJournal of Computer-Aided Molecular Design
IF3.1
delete2026-10-01
delete0
PREAI
deleteMehran Feizi-Dehnayebi; Ghodsi Mohammadi Ziarani; Faezeh Farzandi; Majid Farsadrooh; Somayeh Reiisi; Sajjad Rakhshani; Senem Akkoc
deleteShare
deleteSave
Uncovering hidden druggable sites: computational approaches to allosteric and cryptic pocket discovery—from molecular dynamics to AI
deleteJournal of Computer-Aided Molecular Design
IF3.1
delete2026-10-01
delete0
PREAI
deleteSirish Kaushik Lakkaraju; Olivia Pierce; Ahmet Mentes; Ivy Zhang; John Tokarski; Matthew Chalkley; Jissy Kuriappan; Goutam Mukherjee; Antonio Palmeri; Theresa Johnson; Veerabahu Shanmugasundaram
deleteShare
deleteSave
Chemical language models for early-stage drug discovery: applications, pitfalls, and future directions
deleteJournal of Computer-Aided Molecular Design
IF3.1
delete2026-09-28
delete0
PREAI
deleteAbdallah Abou Hajal
deleteShare
deleteSave
Rational design of anticancer metallodrugs
deleteJournal of Computer-Aided Molecular Design
IF3.1
delete2026-09-26
delete0
PREAI
deleteRoger Monreal-Corona; Jordi Mestres
deleteShare
deleteSave
Design, synthesis, in vivo, and in silico evaluation of novel quinoline-based dihydrothiazoles as anticonvulsants
deleteJournal of Computer-Aided Molecular Design
IF3.1
delete2026-09-24
delete0
PREAI
deleteFaiqa Noreen; Muhammad Hussain Ali; Rabia Basri; Farhan Siddique; Imran Imran; Faleh Alqahtani; Ajmal Khan; Halil Şenol; Zahid Shafiq
deleteShare
deleteSave
Quantum-mechanical insights into sodium alginate gelation and AI-driven discovery of synthetic biomimetic analogs
deleteJournal of Computer-Aided Molecular Design
IF3.1
delete2026-09-22
delete0
deleteOAAI
deleteK. P. Safna Hussan; S. Sooraj Kumar; Jibin K. Varghese; Rio Kita; Naoki Shinyashiki
deleteShare
deleteSave
Ligand-induced reshaping of the conformational free energy landscape drives dynamic restriction in Trypanosoma brucei alternative oxidase
deleteJournal of Computer-Aided Molecular Design
IF3.1
delete2026-09-22
delete0
deleteOAAI
deleteNurul Hana Mas’od; Mohammad Nazri Abdul Bahari; Wan Mardhiyana Wan Ayub; Mohamad Arif Mohamad Jamali
deleteShare
deleteSave
Identification of potential SARS-CoV-2 Mpro inhibitors from a Thai natural product database via interaction fingerprint-based virtual screening
deleteJournal of Computer-Aided Molecular Design
IF3.1
delete2026-09-18
delete0
PREAI
deleteAunlika Chimprasit; Guillaume Bret; Supa Hannongbua; Patchreenart Saparpakorn; Didier Rognan
deleteShare
deleteSave
Structure-guided identification and experimental validation of NAT10-targeting small molecules in colorectal cancer cells
deleteJournal of Computer-Aided Molecular Design
IF3.1
delete2026-09-15
delete0
PREAI
deleteChao Xu; Shilei Zhao; Bing Xu; Jiaping Xu; Yongli Wu; Dan Zhang; Bensheng Wu; Qing Zhou
deleteShare
deleteSave