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Pharmacophore Fingerprinting. 1. Application to QSAR and Focused Library Design
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Identification of Common Functional Configurations Among Molecules
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Diversity Profiling and Design Using 3D Pharmacophores: Pharmacophore-Derived Queries (PDQ)
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KinasepKipred: A Predictive Model for Estimating Ligand-Kinase Inhibitor Constant ( pK i )
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LOGIC: LLM-Driven Cross-Scale Feature Coupling for Drug-Disease Interaction Prediction
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Multiple Pharmacophores for the Investigation of Human UDP-Glucuronosyltransferase Isoform Substrate Selectivity
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Data Science in Chemical Engineering: Applications to Molecular Science
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Big Data and Artificial Intelligence Modeling for Drug Discovery
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Predicting Human Drug Glucuronidation Parameters: Application of In Vitro and In Silico Modeling Approaches
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Hyper‐Mol: Molecular Representation Learning via Fingerprint‐Based Hypergraph
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Modelos de virtual Screening de inibidores da cruzaína: desenvolvimento e validação experimental
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Outlier Mining in High Throughput Screening Experiments
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Implementation of multiple-instance learning in drug activity prediction
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MaskMol: knowledge-guided molecular image pre-training framework for activity cliffs with pixel masking
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Spectrophores as one-dimensional descriptors calculated from three-dimensional atomic properties: applications ranging from scaffold hopping to multi-target virtual screening
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Computational Aspects of Library Design and Combinatorial Chemistry
inferred← citeshttps://doi.org/10.1201/9780203913390.ch25openalex-snapshot
Data Mining Applications in Drug Discovery
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Relative and Absolute Diversity Analysis of Combinatorial Libraries
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Glossary of terms used in medicinal chemistry. Part II (IUPAC Recommendations 2013)
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Glossary of Terms Used in Combinatorial Chemistry
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Capturing Nature's Diversity
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Pharmaceutical interest of in-silico approaches
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Combining ligand-based and structure-based drug design in the virtual screening arena
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Combining label-free cell phenotypic profiling with computational approaches for novel drug discovery
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An overview of molecular fingerprint similarity search in virtual screening
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High throughput synthesis and screening: the partner of genomics for discovery of new chemicals for agriculture
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Pharmacophore Modeling in Drug Discovery: Methodology and Current Status
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Pharmacophore modeling: advances, limitations, and current utility in drug discovery
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Importance of Computer-aided Drug Design in Modern Pharmaceutical Research
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Virtual Screening with Support Vector Machines and Structure Kernels
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History and Evolution of the Pharmacophore Concept in Computer-Aided Drug Design
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New Paradigms in Drug Design and Discovery
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Methods and Applications of Structure Based Pharmacophores in Drug Discovery
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BiasNet: A model to predict ligand bias towards GPCR signaling
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In-Silico Drug Design: A revolutionary approach to change the concept of current Drug Discovery Process
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İLAÇ TASARIMINDA YAPAY ZEKÂ UYGULAMALARI
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Introducing a Chemically Intuitive Core-Substituent Fingerprint Designed to Explore Structural Requirements for Effective Similarity Searching and Machine Learning
inferred← citeshttps://doi.org/10.3390/molecules27092823openalex-snapshot
Human Estrogen Receptor Alpha Antagonists, Part 3: 3-D Pharmacophore and 3-D QSAR Guided Brefeldin A Hit-to-Lead Optimization toward New Breast Cancer Suppressants
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Revolutionizing Medicinal Chemistry: The Application of Artificial Intelligence (AI) in Early Drug Discovery
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Chemical Structure Indices in In Silico Molecular Design
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An Overview on Pharmacophore: Their significance and importance for the activity of Drug Design
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ReverseScreen.ai: Pharmacophore-Guided Reverse Screening Across the Growing Co-Complex Proteome
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Docking and Machine Learning approaches to explore new scaffolds for molecules of therapeutic interest
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