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Drug Discovery

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An Insight into the Physicochemical, Drug-likeness, Pharmacokinetics and Toxicity Profile of Kigelia africana (Lam) Bioactive Compounds
Sulyman Olalekan Ibrahim, Halimat Yusuf Lukman, Marili Funmilayo Zubair et al. · Al-Bāhir · 2023
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Integrated Network Pharmacology and Comprehensive Bioinformatics Identifying the Mechanisms and Molecular Targets of Yizhiqingxin Formula for Treatment of Comorbidity With Alzheimer’s Disease and Depression
Tingting Zhang, Tingting Zhang, Wei Wei et al. · Frontiers in Pharmacology · 2022
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Unveiling antiplasmodial alkaloids from a cumulative collection of Strychnos extracts by multi-informative molecular networks
Olivier Bonnet, Mehdi A. Beniddir, Pierre Champy et al. · Frontiers in Molecular Biosciences · 2022
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Exploring the Anti-Pulmonary Fibrosis Mechanism of Jingyin Granule by Network Pharmacology Strategy
De-wei Zhu, Qun Yu, Mei-fang Jiang et al. · Frontiers in Pharmacology · 2022
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A machine learning model for classifying G-protein-coupled receptors as agonists or antagonists
Jooseong Oh, Hyi-thaek Ceong, Dokyun Na et al. · BMC Bioinformatics · 2022
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Insight Into Biological Targets and Molecular Mechanisms in the Treatment of Arsenic-Related Dermatitis With Vitamin A via Integrated in silico Approach
Qiuhai Qin, Lixiu Qin, Ruitang Xie et al. · Frontiers in Nutrition · 2022
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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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Screening Anti-inflammatory, Anticoagulant, and Respiratory Agents for SARS-CoV-2 3CLpro Inhibition from Chemical Fingerprints Through a Deep Learning Approach
Elena Caires-Silveira · Revista de Investigación Clínica · 2022
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Systemic evolutionary chemical space exploration for drug discovery
Chong Lu, Shien Liu, Weihua Shi et al. · Journal of Cheminformatics · 2022
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GSAMDA: a computational model for predicting potential microbe–drug associations based on graph attention network and sparse autoencoder
Yaqin Tan, Juan Zou, Linai Kuang et al. · BMC Bioinformatics · 2022
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In Silico Screening and Validation of PDGFRA Inhibitors Enhancing Radioiodine Sensitivity in Thyroid Cancer
Xuefei Yu, Xuhang Zhu, Lizhuo Zhang et al. · Frontiers in Pharmacology · 2022
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Mechanisms of Quercetin against atrial fibrillation explored by network pharmacology combined with molecular docking and experimental validation
Xin Tan, Wei Xian, Xiaorong Li et al. · Scientific Reports · 2022
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Machine learning approaches to optimize small-molecule inhibitors for RNA targeting
Hadar Grimberg, Vinay S. Tiwari, Benjamin Tam et al. · Journal of Cheminformatics · 2022
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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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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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Prediction of drug-drug interaction events using graph neural networks based feature extraction
Mohammad Hussain Al-Rabeah, Amir Lakizadeh · Scientific Reports · 2022
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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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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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Anti‐angiogenic and anticancer activities of the nanoemulsions synthesized from Trachyspermum ammi L. tincture against human colon adenorectal carcinoma cells
Syavash Azaraz, Ali Es‐haghi, Ali Neamati · Micro & Nano Letters · 2022
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Drug-like Properties and Fraction Lipophilicity Index as a combined metric
Anna Tsantili-Kakoulidou, Vassilis Demopoulos · ADMET and DMPK · 2021
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