„Cheminformatics.“
Suchergebnisse
686 Treffer
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Privileged Structures Revisited
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Discovery of Key Physicochemical, Structural, and Spatial Properties of RNA‐Targeted Bioactive Ligands
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Artificial Intelligence in Catalysis – Experimental and Computational Methodologies
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Artificial Intelligence in Catalysis – Experimental and Computational Methodologies
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Springer Handbook of Chem- and Bioinformatics
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Accelerating the inference of string generation-based chemical reaction models for industrial applications
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Correction: Enhanced Thompson sampling by roulette wheel selection for screening ultralarge combinatorial libraries
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Novel descriptors for the prediction of molecular properties
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School of cheminformatics in Latin America
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Effectiveness of molecular fingerprints for exploring the chemical space of natural products
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Algorithmic Cheminformatics (Dagstuhl Seminar 17452)
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Prediction of Polymer Properties from their Structure by Recursive Neural Networks †
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An automated calculation pipeline for differential pair interaction energies with molecular force fields using the Tinker Molecular Modeling Package
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Cheminformatics identification of modulators of key carbohydrate-metabolizing enzymes from C. cujete for type-2 diabetes mellitus intervention
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Integrating host-pathogen interactions with AI, cheminformatics and network pharmacology for peptide-based dual inhibitors against SARS-CoV-2
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Large Language Models Meet Molecules: A Systematic Review of Advances and Challenges in AI-Driven Cheminformatics
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Accurate structure-activity relationship prediction of antioxidant peptides using a multimodal deep learning framework
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Measuring Chemical LLM robustness to molecular representations: a SMILES variation-based framework
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Efficient decoy selection to improve virtual screening using machine learning models
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Enhancing molecular property prediction through data integration and consistency assessment