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Molecular Informatics|August 5, 2016
Method for Systematic Assessment of Chemical Changes in Molecular Scaffolds with Conserved Topology and Application to the Analysis of Scaffold-Activity RelationshipsYe Hu, Bijun Zhang, Jürgen Bajorath
Molecular Informatics|August 5, 2016
Identification and Validation Novel of VIM-2 Metallo-β-lactamase Tripeptide InhibitorsJing Xiao, Mi Fang, Yun Shi, et al.
Molecular Informatics|August 5, 2016
Designing Hydroxamates and Reversed Hydroxamates to Inhibit Zinc-containing Proteases but not Cytochrome P450s: Insights from Quantum Mechanics and Protein-ligand Crystal StructuresCharlotte Barker, Iva Lukac, Andrew G Leach
Molecular Informatics|August 5, 2016
Predictive QSPR Modelling for the Second Virial Coefficient of the Pure Organic CompoundsE Mokshyna, P G Polishchuk, V I Nedostup, et al.
Molecular Informatics|August 5, 2016
Structural Models for the Design of PKMzeta Inhibitors with Neurobiological IndicationsPriyanka Purkayastha, Reshma Alokam, Aruna Malapati, et al.
Molecular Informatics|August 5, 2016
Identification of Lead Compounds as Inhibitors of STAT3: Design, Synthesis and BioactivityAntonio Botta, Esther Sirignano, Ada Popolo, et al.
Molecular Informatics|August 5, 2016
Inferring Association between Compound and Pathway with an Improved Ensemble Learning MethodMeiyue Song, Zhenran Jiang
Molecular Informatics|September 16, 2021
Screening of Clinically Approved and Investigation Drugs as Potential Inhibitors of SARS-CoV-2: A Combined in silico and in vitro StudySerdar Durdagi, Muge Didem Orhan, Busecan Aksoydan, et al.
Molecular Informatics|August 16, 2022
Pharmacophore Modeling of Targets Infested with Activity Cliffs via Molecular Dynamics Simulation Coupled with QSAR and Comparison with other Pharmacophore Generation Methods: KDR as Case StudyAlaa Abudayah, Safa Daoud, Mahmoud A Al-Sha'er, et al.
Molecular Informatics|August 2, 2022
Chemical Multiverse: An Expanded View of Chemical SpaceJosé L Medina-Franco, Ana L Chávez-Hernández, Edgar López-López, et al.
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