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Molecular Informatics|March 1, 2019
Modeling the Solubility of C70 Fullerenes in Diverse Solvents: Role of Quantum-mechanical DescriptorsSuman Lata, Vikas
Molecular Informatics|July 20, 2019
Finding Needles in a Haystack: Determining Key Molecular Descriptors Associated with the Blood-brain Barrier Entry of Chemical Compounds Using Machine LearningSubhabrata Majumdar, Subhash C Basak, Claudiu N Lungu, et al.
Molecular Informatics|April 6, 2019
Prediction of Ligands Binding Acetylcholinesterase with Potential Antidotal Activity: A Virtual Screening ApproachRodrigo Ochoa, Carlos A Rodriguez, Andres F Zuluaga
Molecular Informatics|March 8, 2017
Cheminformatics Modeling of Amine Solutions for Assessing their CO2 Absorption PropertiesMelaine A Kuenemann, Denis Fourches
Molecular Informatics|January 27, 2017
Hybrid Network Model for "Deep Learning" of Chemical Data: Application to Antimicrobial PeptidesPetra Schneider, Alex T Müller, Gisela Gabernet, et al.
Molecular Informatics|January 27, 2017
Applicability Domains and Consistent Structure GenerationHiromasa Kaneko, Kimito Funatsu
Molecular Informatics|April 25, 2017
A Semi-automated Approach to Create Purposeful Mechanistic Datasets from Heterogeneous Data: Data Mining Towards the in silico Predictions for Oestrogen Receptor Modulation and TeratogenicityM Bashir Surfraz, Adrian Fowkes, Jeffrey P Plante
Molecular Informatics|September 30, 2016
Multi-iPPseEvo: A Multi-label Classifier for Identifying Human Phosphorylated Proteins by Incorporating Evolutionary Information into Chou's General PseAAC via Grey System TheoryWang-Ren Qiu, Quan-Shu Zheng, Bi-Qian Sun, et al.
Molecular Informatics|July 12, 2019
Molecular Dynamics Simulations Study on the Resistant Mechanism of Insects to Imidacloprid due to Y151-S and R81T Mutations in nAChRsJiaqi Tian, Qianqian Zhang, Xiaoli An, et al.
Molecular Informatics|October 25, 2019
Identification of Potential Inhibitors of Cathepsin-B using Shape & Pharmacophore-based Virtual Screening, Molecular Docking and Explicit Water ThermodynamicsTanuj Sharma, Munesh Kumar Harioudh, Jitendra Kuldeep, et al.
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