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Journal of Computer-Aided Molecular Design|April 30, 2013
5-HT1A receptor pharmacophores to screen for off-target activity of α1-adrenoceptor antagonistsTony Ngo, Timothy J Nicholas, Junli Chen, et al.Journal of Computer-Aided Molecular Design|July 13, 2014
Engineering the Pseudomonas aeruginosa II lectin: designing mutants with changed affinity and specificityZdeněk Kříž, Jan Adam, Jana Mrázková, et al.Journal of Computer-Aided Molecular Design|September 28, 2013
Lead optimization mapper: automating free energy calculations for lead optimizationShuai Liu, Yujie Wu, Teng Lin, et al.Journal of Computer-Aided Molecular Design|November 13, 2013
Mutation effects of neuraminidases and their docking with ligands: a molecular dynamics and free energy calculation studyZhiwei Yang, Gang Yang, Lijun ZhouJournal of Computer-Aided Molecular Design|November 12, 2013
A structure-guided approach for protein pocket modeling and affinity predictionRocco Varela, Ann E Cleves, Russell Spitzer, et al.Journal of Computer-Aided Molecular Design|October 30, 2014
Benefits of statistical molecular design, covariance analysis, and reference models in QSAR: a case study on acetylcholinesteraseC David Andersson, J Mikael Hillgren, Cecilia Lindgren, et al.Journal of Computer-Aided Molecular Design|April 2, 2026
ProVenTL: a transfer-learning framework for predicting peptide-protein interactions derived from snake venom for cancer therapeuticsJeni Adhiva, Hanif Aditya Pradana, Wisnu Ananta Kusuma, et al.Journal of Computer-Aided Molecular Design|March 23, 2026
Virtual screening of compounds for the development of thyroid hormone analogues for potential application in cardiac regenerationJosé de Anchieta de Oliveira Filho, Elton José Ferreira Chaves, Pedro Geraldo Pascutti, et al.Journal of Computer-Aided Molecular Design|March 26, 2026
The anti-diabetic drug acarbose modulates the nucleation dependent amyloid fibrillation of wild-type α-synucleinAlmas Akhtar, Payal Singh, Nikita Admane, et al.Journal of Computer-Aided Molecular Design|April 4, 2026
Identification of potential inhibitors of 3‑mercaptopyruvate sulfurtransferase with a deep-learning based screening of natural productsChangkang Wang, Xiao Chen, Yu Yin, et al.Pageof 264