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Quantized Surface Complementarity Diversity (QSCD): A Model Based on Small Molecule−Target Complementarity
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Outgoing claims: the papers this work cites, builds on, or argues with.
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Examination of shape complementarity in docking of Unbound proteins
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The 55 % Solution: A Formula for Molecular Recognition in the Liquid State
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Tess: A geometric hashing algorithm for deriving 3D coordinate templates for searching structural databases. Application to enzyme active sites
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Anatomy of protein pockets and cavities: Measurement of binding site geometry and implications for ligand design
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An example of a protein ligand found by database mining: description of the docking method and its verification by a 2.3 Å X-ray structure of a Thrombin-Ligand complex
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Novel Software Tools for Chemical Diversity
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“Soft docking”: Matching of molecular surface cubes
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The hydrogen bond in molecular recognition
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Towards a pharmacological genetics
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New promise in combinatorial chemistry: synthesis, characterization, and screening of small-molecule libraries in solution
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Predicting ligand binding to proteins by affinity fingerprinting
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Computational methods in molecular diversity and combinatorial chemistry
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Combinatorial chemistry: The search continues Editorial overview
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A Knowledge-Based Approach in Designing Combinatorial or Medicinal Chemistry Libraries for Drug Discovery. 1. A Qualitative and Quantitative Characterization of Known Drug Databases
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Diversity Profiling and Design Using 3D Pharmacophores: Pharmacophore-Derived Queries (PDQ)
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Prediction of Ligand−Receptor Binding Thermodynamics by Free Energy Force Field (FEFF) 3D-QSAR Analysis: Application to a Set of Peptidometic Renin Inhibitors
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Bioactive Diversity and Screening Library Selection via Affinity Fingerprinting
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Chemistry Space Metrics in Diversity Analysis, Library Design, and Compound Selection
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The “One-Bead-One-Compound” Combinatorial Library Method
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Stereoselective Synthesis of over Two Million Compounds Having Structural Features Both Reminiscent of Natural Products and Compatible with Miniaturized Cell-Based Assays
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Synthesis and Structure-Activity Relationships of Novel Naphthalenic and Bioisosteric Related Amidic Derivatives as Melatonin Receptor Ligands
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Molecular Similarity Based on DOCK-Generated Fingerprints
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Selecting Optimally Diverse Compounds from Structure Databases: A Validation Study of Two-Dimensional and Three-Dimensional Molecular Descriptors
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New Methodology for Profiling Combinatorial Libraries and Screening Sets: Cleaning Up the Design Process with HARPick
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IcePick: A Flexible Surface-Based System for Molecular Diversity
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A General and Fast Scoring Function for Protein−Ligand Interactions: A Simplified Potential Approach
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New 4-Point Pharmacophore Method for Molecular Similarity and Diversity Applications: Overview of the Method and Applications, Including a Novel Approach to the Design of Combinatorial Libraries Containing Privileged Substructures
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The Hidden Component of Size in Two-Dimensional Fragment Descriptors: Side Effects on Sampling in Bioactive Libraries
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Solid-Phase Synthesis of 1,4-Benzodiazepine-2,5-diones. Library Preparation and Demonstration of Synthesis Generality
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Convergent Solution-Phase Combinatorial Synthesis with Multiplication of Diversity through Rigid Biaryl and Diarylacetylene Couplings
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Energetic and Entropic Factors Determining Binding Affinity in Protein-Ligand Complexes
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Incoming claims: where this work appears in other papers’ reference lists and arguments.
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