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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Speculative analysis on the electronic structure, IR assignments and molecular docking of N-{4-[(4-amino-3-phenyl-1H-pyrazolo[3,4-d]pyrimidin-1-yl)sulfonyl]phenyl}acetamide, an anti-amoebic agent
Bindesh Kumar Shukla, Umesh Yadava · Heliyon · 2020
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Interactions of Co, Cu, and non-metal phthalocyanines with external structures of SARS-CoV-2 using docking and molecular dynamics
Wilson Luna Machado Alencar, Tiago da Silva Arouche, Abel Ferreira Gomes Neto et al. · Scientific Reports · 2022
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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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A QSAR approach for virtual screening of lead-like molecules en route to antitumor and antibiotic drugs from marine and microbial natural products
Florbela Pereira, Diogo A. R. S. Latino · Frontiers in Marine Science · 2014
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In-silico evaluation of bioactive compounds from tea as potential SARS-CoV-2 nonstructural protein 16 inhibitors
Rahul Singh, Vijay Kumar Bhardwaj, Jatin Sharma et al. · Journal of Traditional and Complementary Medicine · 2022
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Identification of neurological disease targets of natural products by computational screening
Janez Konc · Neural Regeneration Research · 2019
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Competition Between Phenothiazines and BH3 Peptide for the Binding Site of the Antiapoptotic BCL-2 Protein
Aline Lagoeiro do Carmo, Fernanda Bettanin, Michell Oliveira Almeida et al. · Frontiers in Chemistry · 2020
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In silico estrogen receptor alpha antagonist studies and toxicity prediction of Melia azedarach leaves bioactive ethyl acetate fraction
Martha Ervina, Mohammad Rizki Fadhil Pratama, Hadi Poerwono et al. · Journal of Advanced Pharmaceutical Technology & Research · 2021
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Theoretical Study of Molecular Structure and Physicochemical Properties of Novel Factor Xa Inhibitors and Dual Factor Xa and Factor IIa Inhibitors
Milan Remko, Anna Remková, Ria Broer · Molecules · 2016
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BALL - biochemical algorithms library 1.3
Stöckel Daniel, Moll Andreas, Toussaint Nora C et al. · BMC Bioinformatics · 2010
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Studies of Medicinal Compounds against Hepatitis C Capsid Protein from North India
Shilu Mathew, Muhammad Faheem, Govindaraju Archunan et al. · Bioinformatics and Biology Insights · 2014
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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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Elucidating Drug-Enzyme Interactions and Their Structural Basis for Improving the Affinity and Potency of Isoniazid and Its Derivatives Based on Computer Modeling Approaches
Auradee Punkvang, Patchreenart Saparpakorn, Supa Hannongbua et al. · Molecules · 2010
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BESFA: bioinformatics based evolutionary, structural & functional analysis of Prostate, Placenta, Ovary, Testis, and Embryo (POTE) paralogs
Sahar Qazi, Bimal Prasad Jit, Abhishek Das et al. · Heliyon · 2022
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Improvements in docking scoring functions: the physics-based perspective
Barril Xavier · Journal of Cheminformatics · 2012
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ADME-Tox Prediction and Molecular Docking Studies of Two Lead Flavonoids From the Roots of Tephrosia Egregia Sandw and the Gastroprotective Effects of Its Root Extract in Mice
Marcos Eber F. Rogério, Hellíada V. Chaves, Isabela R. Pinto et al. · BIO Integration · 2022
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Network pharmacology-based predictions of active components and pharmacological mechanisms of Artemisia annua L. for the treatment of the novel Corona virus disease 2019 (COVID-19)
Yexiao Tang, Xiaobo Li, Yueming Yuan et al. · BMC Complementary Medicine and Therapies · 2022
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A review on herbal drug loaded into pharmaceutical carrier techniques and its evaluation process
V Sandhiya, U Ubaidulla · Future Journal of Pharmaceutical Sciences · 2020
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Physicochemical characterization and evaluation of in vitro and in vivo toxicity of goldenberry extract nanoemulsion
Suelen Santos da Silva, Maiara Taís Bazana, Cassandra de Deus et al. · Ciência Rural
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