„virtual“
Suchergebnisse
10.000+ Treffer
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From Virtual to Physical: Integration of Chemical Logic Gates †
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From Virtual to Physical: Integration of Chemical Logic Gates †
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In Silico Target Profiling of One Billion Molecules
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From Hits to Leads: Challenges for the Next Phase of Machine Learning in Medicinal Chemistry
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KNIME Workflow to Assess PAINS Filters in SMARTS Format. Comparison of RDKit and Indigo Cheminformatics Libraries
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Similarity‐Driven Discovery of Zeolite Materials for Adsorption‐Based Separations
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Novel Dual‐Site‐Binding Neuraminidase Inhibitor from Virtual Screening by Pharmacophore and Molecular Dynamics Methods
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Discovery of 2‐(2‐Benzoxazoyl amino)‐4‐Aryl‐5‐Cyanopyrimidine as Negative Allosteric Modulators (NAMs) of Metabotropic Glutamate Receptor 5 (mGlu 5): From an Artificial Neural Network Virtual Screen to an In Vivo Tool Compound
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Discovery of a New Class of Liver Receptor Homolog‐1 (LRH‐1) Antagonists: Virtual Screening, Synthesis and Biological Evaluation
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Inhibitors of HIV‐1 Integrase‐Human LEDGF/p75 Interaction Identified from Natural Products via Virtual Screening
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From Virtual Screening to Bioactive Compounds by Visualizing and Clustering of Chemical Space
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Immunosuppressive Small Molecule Discovered by Structure‐Based Virtual Screening for Inhibitors of Protein–Protein Interactions †
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Lead Hopping for Pf DHODH Inhibitors as Antimalarials Based on Pharmacophore Mapping, Molecular Docking and Comparative Binding Energy Analysis (COMBINE): A Three‐Layered Virtual Screening Approach
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Chemical Descriptors Are More Important Than Learning Algorithms for Modelling
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Homology Modeling and Validation of the Human M1 Muscarinic Acetylcholine Receptor
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Molecular Similarity: Methods and Performance
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Drugs by Numbers: Reaction‐Driven De Novo Design of Potent and Selective Anticancer Leads †
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4‐Acyl Pyrroles: Mimicking Acetylated Lysines in Histone Code Reading †
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Chemically Advanced Template Search (CATS) for Scaffold‐Hopping and Prospective Target Prediction for ‘Orphan’ Molecules
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Identification of Novel Histamine H4 Ligands by Virtual Screening on Molecular Dynamics Ensembles