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Journal of Computer-Aided Molecular Design|September 28, 2015
The impact of data integrity on decision making in early lead discoveryBernd Beck, Daniel Seeliger, Jan M KrieglJournal of Computer-Aided Molecular Design|July 31, 2017
Biologically relevant conformational features of linear and cyclic proteolipid protein (PLP) peptide analogues obtained by high-resolution nuclear magnetic resonance and molecular dynamicsGolfo G Kordopati, Haralambos Tzoupis, Anastassios N Troganis, et al.Journal of Computer-Aided Molecular Design|August 11, 2017
Development of a pharmacophore for cruzain using oxadiazoles as virtual molecular probes: quantitative structure-activity relationship studiesAnacleto S de Souza, Marcelo T de Oliveira, Adriano D AndricopuloJournal of Computer-Aided Molecular Design|September 20, 2015
Docking simulations suggest that all-trans retinoic acid could bind to retinoid X receptorsMotonori Tsuji, Koichi Shudo, Hiroyuki KagechikaJournal of Computer-Aided Molecular Design|November 22, 2015
Molecular recognition of thiaclopride by Aplysia californica AChBP: new insights from a computational investigationZakaria Alamiddine, Balaji Selvam, José P Cerón-Carrasco, et al.Journal of Computer-Aided Molecular Design|December 16, 2015
Computational insights into the interaction mechanism of triazolyl substituted tetrahydrobenzofuran derivatives with H(+),K(+)-ATPase at different pHHua-Jun Luo, Jun-Zhi Wang, Nian-Yu Huang, et al.Journal of Computer-Aided Molecular Design|December 14, 2017
Learning epistatic interactions from sequence-activity data to predict enantioselectivityJulian Zaugg, Yosephine Gumulya, Alpeshkumar K Malde, et al.Journal of Computer-Aided Molecular Design|September 8, 2017
In silico probing and biological evaluation of SETDB1/ESET-targeted novel compounds that reduce tri-methylated histone H3K9 (H3K9me3) levelInsun Park, Yu Jin Hwang, TaeHun Kim, et al.Journal of Computer-Aided Molecular Design|September 16, 2017
Discovery of non-peptidic small molecule inhibitors of cyclophilin D as neuroprotective agents in Aβ-induced mitochondrial dysfunctionInsun Park, Ashwini M Londhe, Ji Woong Lim, et al.Journal of Computer-Aided Molecular Design|September 17, 2017
Practical computational toolkits for dendrimers and dendrons structure designNuno Martinho, Liana C Silva, Helena F Florindo, et al.Pageof 264