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Journal of Computer-Aided Molecular Design|July 21, 2014
DataCite and DOI names for research dataJanna Neumann, Jan BraseJournal of Computer-Aided Molecular Design|July 21, 2014
Academic librarians at play in the field of cheminformatics: building the case for chemistry research data managementLeah McEwen, Ye LiJournal of Computer-Aided Molecular Design|July 27, 2014
The Protein Data Bank archive as an open data resourceHelen M Berman, Gerard J Kleywegt, Haruki Nakamura, et al.Journal of Computer-Aided Molecular Design|December 3, 2013
Development of purely structure-based pharmacophores for the topoisomerase I-DNA-ligand binding pocketMalgorzata N Drwal, Keli Agama, Yves Pommier, et al.Journal of Computer-Aided Molecular Design|December 4, 2013
Identifying ligand binding sites and poses using GPU-accelerated Hamiltonian replica exchange molecular dynamicsKai Wang, John D Chodera, Yanzhi Yang, et al.Journal of Computer-Aided Molecular Design|November 2, 2013
Fragment-based strategy for structural optimization in combination with 3D-QSARHaoliang Yuan, Wenting Tai, Shihe Hu, et al.Journal of Computer-Aided Molecular Design|August 27, 2013
Systematic mining of analog series with related core structures in multi-target activity spaceDisha Gupta-Ostermann, Ye Hu, Jürgen BajorathJournal of Computer-Aided Molecular Design|August 13, 2013
Combining fragment homology modeling with molecular dynamics aims at prediction of Ca²⁺ binding sites in CaBPsChunLi Pang, TianGuang Cao, JunWei Li, et al.Journal of Computer-Aided Molecular Design|September 5, 2013
Automated molecule editing in molecular designPeter W Kenny, Carlos A Montanari, Igor M Prokopczyk, et al.Journal of Computer-Aided Molecular Design|October 1, 2013
An approximation of the Cioslowski–Mixon bond order indexes using the AlteQ approachElena Salmina, Maria A Grishina, Vladimir A PotemkinPageof 263