Identification of neurological disease targets of natural products by computational screening
Janez Konc · Neural Regeneration Research · 2019
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Drug Discovery
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Computational models for the prediction of adverse cardiovascular drug reactions
Salma Jamal, Waseem Ali, Priya Nagpal et al. · Journal of Translational Medicine · 2019
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In Silico Identification of Novel Aromatic Compounds as Potential HIV-1 Entry Inhibitors Mimicking Cellular Receptor CD4
Alexander M. Andrianov, Grigory I. Nikolaev, Yuri V. Kornoushenko et al. · Viruses · 2019
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ErtlFunctionalGroupsFinder: automated rule-based functional group detection with the Chemistry Development Kit (CDK)
Sebastian Fritsch, Stefan Neumann, Jonas Schaub et al. · Journal of Cheminformatics · 2019
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CBSF: A New Empirical Scoring Function for Docking Parameterized by Weights of Neural Network
Syrlybaeva Raulia R., Talipov Marat R. · Computational and Mathematical Biophysics · 2019
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ESTUDO TEÓRICO DO ÁCIDO GIBERÉLICO: CARACTERIZAÇÃO CONFORMACIONAL, ELETRÔNICA E ADME
Matheus Nunes da Rocha, Othon Souto Campos, Márcia Machado Marinho et al. · Revista Expressão Católica Saúde · 2019
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Sparse discriminative latent characteristics for predicting cancer drug sensitivity from genomic features.
David A Knowles, Gina Bouchard, Sylvia Plevritis · PLoS Computational Biology · 2019
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Exploring Chemical Space with Machine Learning
Josep Arús-Pous, Mahendra Awale, Daniel Probst et al. · CHIMIA · 2019
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Extending in Silico Protein Target Prediction Models to Include Functional Effects
Lewis H. Mervin, Avid M. Afzal, Lars Brive et al. · Frontiers in Pharmacology · 2018
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Comparison of Quantitative and Qualitative (Q)SAR Models Created for the Prediction of Ki and IC50 Values of Antitarget Inhibitors
Alexey A. Lagunin, Alexey A. Lagunin, Maria A. Romanova et al. · Frontiers in Pharmacology · 2018
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A hierarchical anatomical classification schema for prediction of phenotypic side effects.
Somin Wadhwa, Aishwarya Gupta, Shubham Dokania et al. · PLoS ONE · 2018
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Computational screening of known broad-spectrum antiviral small organic molecules for potential influenza HA stem inhibitors.
Shilu Mathew, Asmaa A Al Thani, Hadi M Yassine · PLoS ONE · 2018
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Heterogeneous network propagation for herb target identification
Kuo Yang, Guangming Liu, Ning Wang et al. · BMC Medical Informatics and Decision Making · 2018
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Dibasic Derivatives of Phenylcarbamic Acid against Mycobacterial Strains: Old Drugs and New Tricks?
Ivan Malík, Jozef Csöllei, Ivan Solovič et al. · Molecules · 2018
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Aromatic Rings Commonly Used in Medicinal Chemistry: Force Fields Comparison and Interactions With Water Toward the Design of New Chemical Entities
Marcelo D. Polêto, Victor H. Rusu, Bruno I. Grisci et al. · Frontiers in Pharmacology · 2018
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Inhibition of mycobacterial CYP125 enzyme by sesamin and β-sitosterol: An in silico and in vitro study
Gauri Wankhade, Sarika Kamble, Shraddha Deshmukh et al. · Biomedical and Biotechnology Research Journal · 2017
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Predicting the Reliability of Drug-target Interaction Predictions with Maximum Coverage of Target Space
Antonio Peón, Stefan Naulaerts, Pedro J. Ballester · Scientific Reports · 2017
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The scoring bias in reverse docking and the score normalization strategy to improve success rate of target fishing.
Qiyao Luo, Liang Zhao, Jianxing Hu et al. · PLoS ONE · 2017
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Search for Potent and Selective Aurora A Inhibitors Based on General Ser/Thr Kinase Pharmacophore Model
Natalya I. Vasilevich, Victor V. Tatarskiy, Elena A. Aksenova et al. · Pharmaceuticals · 2016
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A Semi-Supervised Approach for Refining Transcriptional Signatures of Drug Response and Repositioning Predictions.
Francesco Iorio, Roshan L Shrestha, Nicolas Levin et al. · PLoS ONE · 2015
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