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Relationships between Molecular Complexity, Biological Activity, and Structural Diversity
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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The art and practice of structure-based drug design: A molecular modeling perspective
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Chemoinformatic Tools for Library Design and the Hit‐to‐Lead Process: A User's Perspective
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Computational Chemistry, Molecular Complexity and Screening Set Design
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The Contribution of Molecular Informatics to Chemogenomics. Knowledge‐Based Discovery of Biological Targets and Chemical Lead Compounds
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Computer‐Aided Molecular Diversity Analysis and Combinatorial Library Design
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Automatic generation of 3D-atomic coordinates for organic molecules
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Pursuing the leadlikeness concept in pharmaceutical research
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Complex molecules: do they add value?
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Fast similarity searching and screening hit analysis
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Deriving the 3D structure of organic molecules from their infrared spectra
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Ligand efficiency: a useful metric for lead selection
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Promiscuity: what protects us, perplexes us
inferredcites →https://doi.org/10.1021/cc000073eopenalex-snapshot
Diverse Viewpoints on Computational Aspects of Molecular Diversity
inferredcites →https://doi.org/10.1021/ci000403iopenalex-snapshot
Molecular Complexity and Its Impact on the Probability of Finding Leads for Drug Discovery
inferredcites →https://doi.org/10.1021/ci025569topenalex-snapshot
Similarity Metrics for Ligands Reflecting the Similarity of the Target Proteins
inferredcites →https://doi.org/10.1021/ci025590uopenalex-snapshot
Prediction of Aqueous Solubility of Organic Compounds Based on a 3D Structure Representation
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Analysis and Display of the Size Dependence of Chemical Similarity Coefficients
inferredcites →https://doi.org/10.1021/ci034043lopenalex-snapshot
Development of a Method for Evaluating Drug-Likeness and Ease of Synthesis Using a Data Set in Which Compounds Are Assigned Scores Based on Chemists' Intuition
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A Hierarchical Clustering Approach for Large Compound Libraries
inferredcites →https://doi.org/10.1021/ci0501387openalex-snapshot
Rapid Evaluation of Synthetic and Molecular Complexity for in Silico Chemistry
inferredcites →https://doi.org/10.1021/ci970282vopenalex-snapshot
OptiSim: An Extended Dissimilarity Selection Method for Finding Diverse Representative Subsets
inferredcites →https://doi.org/10.1021/ci970437zopenalex-snapshot
On the Properties of Bit String-Based Measures of Chemical Similarity
inferredcites →https://doi.org/10.1021/jm020155copenalex-snapshot
Do Structurally Similar Molecules Have Similar Biological Activity?
inferredcites →https://doi.org/10.1021/jm9602928openalex-snapshot
The Properties of Known Drugs. 1. Molecular Frameworks
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Comments on the design of chemical libraries for screening
inferredcites →https://doi.org/10.1038/nrd1549openalex-snapshot
Docking and scoring in virtual screening for drug discovery: methods and applications
inferredcites →https://doi.org/10.1038/nrd1799openalex-snapshot
Computer-based de novo design of drug-like molecules
inferredcites →https://doi.org/10.1039/b409865jopenalex-snapshot
Comparison of topological descriptors for similarity-based virtual screening using multiple bioactive reference structures
inferredcites →https://doi.org/10.1073/pnas.96.18.9997openalex-snapshot
The maximal affinity of ligands
inferredcites →https://doi.org/10.1177/1087057103260590openalex-snapshot
Enrichment of Extremely Noisy High-Throughput Screening Data Using a Naïve Bayes Classifier
inferredcites →https://doi.org/10.2174/1381612033454568openalex-snapshot
Pharmacophore Discovery - Lessons Learned
inferredcites →https://doi.org/10.2174/1386207043328238openalex-snapshot
Molecular Diversity Management Strategies for Building and Enhancement of Diverse and Focused Lead Discovery Compound Screening Collections
inferredcites →https://doi.org/10.2174/1568026054637700openalex-snapshot
Library Design for Fragment Based Screening
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Lead Discovery: The Process
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An Introduction to Diversity‐Oriented Synthesis
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Chemoinformatic Characterization of the Chemical Space and Molecular Diversity of Compound Libraries
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Rendering Conventional Molecular Fingerprints for Virtual Screening Independent of Molecular Complexity and Size Effects
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New directions in library design and analysis
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Enhancements of screening collections to address areas of unmet medical need: an industry perspective
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Molecular complexity and fragment-based drug discovery: ten years on
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Chemical diversity and biological activity
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