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Emergence of a Potent Multidrug Efflux Pump Variant That Enhances Campylobacter Resistance to Multiple Antibiotics

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Antidiabetic and Antioxidant Properties of Copper Nanoparticles Synthesized by Medicinal Plant Dioscorea bulbifera

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Quercetin Directly Targets JAK2 and PKCδ and Prevents UV-Induced Photoaging in Human Skin

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Molecular docking, simulation and MM-PBSA studies of nigella sativa compounds: a computational quest to identify potential natural antiviral for COVID-19 treatment

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Vina-GPU 2.0: Further Accelerating AutoDock Vina and Its Derivatives with Graphics Processing Units

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Bioactive compounds from Huashi Baidu decoction possess both antiviral and anti-inflammatory effects against COVID-19

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Flexible CDOCKER : Development and application of a pseudo‐explicit structure‐based docking method within CHARMM

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Identification of a Drug Targeting an Intrinsically Disordered Protein Involved in Pancreatic Adenocarcinoma

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Inhibition of Cyclic GMP ‐ AMP Synthase Using a Novel Antimalarial Drug Derivative in Trex1 ‐Deficient Mice

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Visible-Light-Activated Quinolone Carbon-Monoxide-Releasing Molecule: Prodrug and Albumin-Assisted Delivery Enables Anticancer and Potent Anti-Inflammatory Effects

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Pharmacoinformatics and molecular dynamics simulation studies reveal potential covalent and FDA-approved inhibitors of SARS-CoV-2 main protease 3CL pro

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HMD-ARG: hierarchical multi-task deep learning for annotating antibiotic resistance genes

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Understanding the challenges of protein flexibility in drug design.

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Deep learning allows genome-scale prediction of Michaelis constants from structural features

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Cannabinoids Block Cellular Entry of SARS-CoV-2 and the Emerging Variants

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AADS- An Automated Active Site Identification, Docking, and Scoring Protocol for Protein Targets Based on Physicochemical Descriptors

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Amelioration of CCl4 induced liver injury in swiss albino mice by antioxidant rich leaf extract of Croton bonplandianus Baill.

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Nanopaper-based photoluminescent enantioselective sensing of L-Lysine by L-Cysteine modified carbon quantum dots

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Identification of novel umami peptides from Boletus edulis and its mechanism via sensory analysis and molecular simulation approaches

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Dual Function of Mitochondrial Nm23-H4 Protein in Phosphotransfer and Intermembrane Lipid Transfer

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β-Carotene: A Natural Compound Improves Cognitive Impairment and Oxidative Stress in a Mouse Model of Streptozotocin-Induced Alzheimer’s Disease

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Artificial Intelligence in Drug Discovery: A Comprehensive Review of Data-driven and Machine Learning Approaches

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Progress and Prospects of Research Ideas and Methods in the Network Pharmacology of Traditional Chinese Medicine

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Integrative Modeling of PROTAC-Mediated Ternary Complexes

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Network Pharmacology and bioinformatics analyses identify intersection genes of niacin and COVID-19 as potential therapeutic targets

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PLANET: A Multi-objective Graph Neural Network Model for Protein–Ligand Binding Affinity Prediction

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Structural Bases of Noncompetitive Inhibition of AMPA-Subtype Ionotropic Glutamate Receptors by Antiepileptic Drugs

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Phloretin ameliorates hyperuricemia-induced chronic renal dysfunction through inhibiting NLRP3 inflammasome and uric acid reabsorption

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Bioconcentration and Metabolic Effects of Emerging PFOS Alternatives in Developing Zebrafish

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Mechanism of antioxidant properties of quercetin and quercetin-DNA complex

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Molecular docking analysis of rutin reveals possible inhibition of SARS-CoV-2 vital proteins

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Potential compound from herbal food of Rhizoma Polygonati for treatment of COVID-19 analyzed by network pharmacology: Viral and cancer signaling mechanisms

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Computational molecular docking and virtual screening revealed promising SARS-CoV-2 drugs

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Molecular Docking Analysis of Selected Natural Products from Plants for Inhibition of SARS-CoV-2 Main Protease

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Synthesis, antibacterial and antioxidant activities of Thiazole-based Schiff base derivatives: a combined experimental and computational study

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Development of an Engineered Ketoreductase with Simultaneously Improved Thermostability and Activity for Making a Bulky Atorvastatin Precursor

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Enzymatic production of defined chitosan oligomers with a specific pattern of acetylation using a combination of chitin oligosaccharide deacetylases

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idock: A multithreaded virtual screening tool for flexible ligand docking

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Enzymatic Basis for N-Glycan Sialylation

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AK-Score: Accurate Protein-Ligand Binding Affinity Prediction Using an Ensemble of 3D-Convolutional Neural Networks

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Accelerating AutoDock Vina with GPUs

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Repurposing Therapeutics for COVID-19: Supercomputer-Based Docking to the SARS-CoV-2 Viral Spike Protein and Viral Spike Protein-Human ACE2 InterfacePreprint

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Diverse Redoxome Reactivity Profiles of Carbon Nucleophiles

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Methylmercury's chemistry: From the environment to the mammalian brain

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Improved Method of Structure-Based Virtual Screening via Interaction-Energy-Based Learning

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Antibacterial Activity and Molecular Docking Studies of a Selected Series of Hydroxy-3-arylcoumarins

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Plasma activated water: the next generation eco-friendly stimulant for enhancing plant seed germination, vigor and increased enzyme activity, a study on black gram (Vigna mungo L.)

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Caffeic acid derivatives (CAFDs) as inhibitors of SARS-CoV-2: CAFDs-based functional foods as a potential alternative approach to combat COVID-19

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Identification of potential inhibitors for LLM of Staphylococcus aureus : structure-based pharmacophore modeling, molecular dynamics, and binding free energy studies

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Exploring the Use of Molecular Docking to Identify Bioaccumulative Perfluorinated Alkyl Acids (PFAAs)

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