Do Structurally Similar Molecules Have Similar Biological Activity?

Chemical Similarity Searching

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Structure-activity relationships of the fluoroquinolones

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Computational Chemical Graph Theory

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Chemical Similarity Using Geometric Atom Pair Descriptors

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Combinatorial Preferences Affect Molecular Similarity/Diversity Calculations Using Binary Fingerprints and Tanimoto Coefficients

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The Effectiveness of Reactant Pools for Generating Structurally-Diverse Combinatorial Libraries

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Evaluation of PMF Scoring in Docking Weak Ligands to the FK506 Binding Protein

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Molecular Similarity Based on DOCK-Generated Fingerprints

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One-Dimensional Molecular Representations and Similarity Calculations: Methodology and Validation

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Prediction of Biological Activity for High-Throughput Screening Using Binary Kernel Discrimination

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Enzyme flexibility, solvent and ‘weak’ interactions characterize thrombin–ligand interactions: implications for drug design

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Designing Combinatorial Library Mixtures Using a Genetic Algorithm

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Diverse Viewpoints on Computational Aspects of Molecular Diversity

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Similarity Searching in Files of Three-Dimensional Chemical Structures: Analysis of the BIOSTER Database Using Two-Dimensional Fingerprints and Molecular Field Descriptors

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Similarity and Dissimilarity: A Medicinal Chemist’s View

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Similarity Searching in Files of Three-Dimensional Chemical Structures: Evaluation of the EVA Descriptor and Combination of Rankings Using Data Fusion

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Molecular Descriptors for Effective Classification of Biologically Active Compounds Based on Principal Component Analysis Identified by a Genetic Algorithm

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Rational Combinatorial Library Design. 3. Simulated Annealing Guided Evaluation (SAGE) of Molecular Diversity: A Novel Computational Tool for Universal Library Design and Database Mining

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Synthesis and structure-activity relationships of new arylfluoronaphthyridine antibacterial agents

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Lead Discovery Using Stochastic Cluster Analysis (SCA): A New Method for Clustering Structurally Similar Compounds

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Measuring Molecular Similarity and Diversity: Total Pharmacophore Diversity

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Multiobjective optimization of combinatorial libraries

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Molecular similarity-based methods for selecting compounds for screening

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Molecular similarity: a basis for designing drug screening programs.

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Database Searching for Compounds with Similar Biological Activity Using Short Binary Bit String Representations of Molecules

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Synthesis and structure-activity relationship of 1-aryl-6,8-difluoroquinolone antibacterial agents

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Evaluation of Descriptors and Mini-Fingerprints for the Identification of Molecules with Similar Activity

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Mini-fingerprints Detect Similar Activity of Receptor Ligands Previously Recognized Only by Three-Dimensional Pharmacophore-Based Methods

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Synthesis, biological evaluation, and quantitative structure-activity relationship analysis of 2-hydroxy-1H-isoindolediones as new cytostatic agents

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4-Substituted 5-[m-(trifluoromethyl)phenoxy]primaquine analogs as potential antimalarial agents

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A New Approach to Design Virtual Combinatorial Library with Genetic Algorithm Based on 3D Grid Property

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Chemical Similarity Searches Using Latent Semantic Structural Indexing (LaSSI) and Comparison to TOPOSIM

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Implementing drug screening programs using molecular similarity methods.

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Drug target identification using side-effect similarity

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QSAR without borders

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Similarity-based virtual screening using 2D fingerprints

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Halogen atoms in the modern medicinal chemistry: hints for the drug design

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SuperTarget and Matador: resources for exploring drug-target relationships

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Polypharmacology by Design: A Medicinal Chemist’s Perspective on Multitargeting Compounds

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Systematic analysis of genome-wide fitness data in yeast reveals novel gene function and drug action

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Nonlinear dimensionality reduction and mapping of compound libraries for drug discovery

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Artificial Intelligence and the Future of Diagnostic and Therapeutic Radiopharmaceutical Development

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Molecular Structure-Based Large-Scale Prediction of Chemical-Induced Gene Expression Changes

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Combinatorial Methods, Automated Synthesis and High‐Throughput Screening in Polymer Research: The Evolution Continues

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Novel miniaturized systems in high-throughput screening

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Development of High Throughput Screening of Samples on InorganicMaterial Chips

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Combinatorial and High Throughput Screening of DMFC Electrocatalysts

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Colorimetric Screening for High-Throughput Discovery of Light Absorbers

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