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Challenges and prospects for computational aids to molecular diversity
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/9780470125786.ch10openalex-snapshot
Successes of Computer‐Assisted Molecular Design
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Optimization of the Biological Activity of Combinatorial Compound Libraries by a Genetic Algorithm
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Computer‐Assisted Planning of Organic Syntheses: The Second Generation of Programs
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Searching for pharmacophoric patterns in databases of three‐dimensional chemical structures
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Complete Thermodynamic Description of H‐Bonding in the Framework of Multiplicative Approach
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Computer tools for reaction retrieval and synthesis planning in organic chemistry. A brief review of their history, methods, and programs
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A collection of computer methods for synthesis design and reaction prediction
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Computer‐assisted synthetic analysis. Quantitative assessment of transform utilities
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Quantitative structure-agonist activity relationship of capsaicin analogues
inferredcites →https://doi.org/10.1007/bf00124496openalex-snapshot
Towards the automatic design of synthetically accessible protein ligands: Peptides, amides and peptidomimetics
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A fast and efficient method for 2D and 3D molecular shape description
inferredcites →https://doi.org/10.1007/bf00134176openalex-snapshot
The comparison of geometric and electronic properties of molecular surfaces by neural networks: Application to the analysis of corticosteroid-binding globulin activity of steroids
inferredcites →https://doi.org/10.1007/bf02174467openalex-snapshot
Computational combinatorial chemistry for de novo ligand design: Review and assessment
inferredcites →https://doi.org/10.1007/bf03380180openalex-snapshot
Descriptors for diversity analysis
inferredcites →https://doi.org/10.1007/bf03380184openalex-snapshot
Commercial software systems for diversity analysis
inferredcites →https://doi.org/10.1016/0263-7855(95)00040-2openalex-snapshot
BOOMSLANG: A program for combinatorial structure generation
inferredcites →https://doi.org/10.1016/s0065-7743(08)60470-4openalex-snapshot
Chapter 31. Solid-Phase Synthesis: Applications to Combinatorial Libraries
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Hammerhead: fast, fully automated docking of flexible ligands to protein binding sites
inferredcites →https://doi.org/10.1016/s1074-5521(97)90073-9openalex-snapshot
Structure-based design and combinatorial chemistry yield low nanomolar inhibitors of cathepsin D
inferredcites →https://doi.org/10.1016/s1874-527x(96)80004-1openalex-snapshot
Comparative molecular field analysis: CoMFA
inferredcites →https://doi.org/10.1021/ar950170uopenalex-snapshot
Strategy and Tactics in Combinatorial Organic Synthesis. Applications to Drug Discovery
inferredcites →https://doi.org/10.1021/bk-1977-0061openalex-snapshot
Computer-Assisted Organic Synthesis
inferredcites →https://doi.org/10.1021/bk-1977-0061.ch001openalex-snapshot
LHASA—Logic and Heuristics Applied to Synthetic Analysis
inferredcites →https://doi.org/10.1021/ci00009a003openalex-snapshot
Starting material oriented retrosynthetic analysis in the LHASA program. 1. General description
inferredcites →https://doi.org/10.1021/ci00010a018openalex-snapshot
Similarity concepts for the planning of organic reactions and syntheses
inferredcites →https://doi.org/10.1021/ci00011a012openalex-snapshot
New method for rapid characterization of molecular shapes: applications in drug design
inferredcites →https://doi.org/10.1021/ci00011a016openalex-snapshot
Rapid evaluation of shape similarity using Gaussian functions
inferredcites →https://doi.org/10.1021/ci00017a017openalex-snapshot
Similarity searching in files of three-dimensional chemical structures: Comparison of fragment-based measures of shape similarity
inferredcites →https://doi.org/10.1021/ci00019a017openalex-snapshot
CHUCKLES: A method for representing and searching peptide and peptoid sequences on both monomer and atomic levels
inferredcites →https://doi.org/10.1021/ci00021a011openalex-snapshot
Similarity Searching and Clustering of Chemical-Structure Databases Using Molecular Property Data
inferredcites →https://doi.org/10.1021/ci00023a009openalex-snapshot
Simulation Analysis of Experimental Design Strategies for Screening Random Compounds as Potential New Drugs and Agrochemicals
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Using a Genetic Algorithm To Suggest Combinatorial Libraries
inferredcites →https://doi.org/10.1021/ci00026a007openalex-snapshot
The Extent of the Relationship between the Graph-Theoretical and the Geometrical Shape Coefficients of Chemical Compounds
inferredcites →https://doi.org/10.1021/ci00028a012openalex-snapshot
CHORTLES: A Method for Representing Oligomeric and Template-Based Mixtures
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Artificial intelligence in organic synthesis. SST: starting material selection strategies. An application of superstructure search
inferredcites →https://doi.org/10.1021/ci9501047openalex-snapshot
Use of Structure−Activity Data To Compare Structure-Based Clustering Methods and Descriptors for Use in Compound Selection
inferredcites →https://doi.org/10.1021/ci950274jopenalex-snapshot
Chemical Similarity Using Physiochemical Property Descriptors
inferredcites →https://doi.org/10.1021/ci950275bopenalex-snapshot
Chemical Similarity Using Geometric Atom Pair Descriptors
inferredcites →https://doi.org/10.1021/ci960028nopenalex-snapshot
Assessment of n-Octanol/Water Partition Coefficient: When Is the Assessment Reliable?
inferredcites →https://doi.org/10.1021/ci960091copenalex-snapshot
Techniques for Generating Descriptive Fingerprints in Combinatorial Libraries
inferredcites →https://doi.org/10.1021/ci960373copenalex-snapshot
The Information Content of 2D and 3D Structural Descriptors Relevant to Ligand-Receptor Binding
inferredcites →https://doi.org/10.1021/ci960467mopenalex-snapshot
Reaction Databases and Synthesis PlanningCombined Application and Synergetic Effects
inferredcites →https://doi.org/10.1021/ja00336a004openalex-snapshot
Artificial intelligence approach to structure-activity studies. Computer automated structure evaluation of biological activity of organic molecules
inferredcites →https://doi.org/10.1021/ja953172iopenalex-snapshot
Application of Genetic Algorithms to Combinatorial Synthesis: A Computational Approach to Lead Identification and Lead Optimization,
inferredcites →https://doi.org/10.1021/jm00090a001openalex-snapshot
3D database searching in drug design
inferredcites →https://doi.org/10.1021/jm950874+openalex-snapshot
Discovery of Novel, Non-Peptide HIV-1 Protease Inhibitors by Pharmacophore Searching
inferredcites →https://doi.org/10.1021/jm960290nopenalex-snapshot
Neighborhood Behavior: A Useful Concept for Validation of “Molecular Diversity” Descriptors
inferredcites →https://doi.org/10.1021/jm970033yopenalex-snapshot
Designing Combinatorial Library Mixtures Using a Genetic Algorithm
inferredcites →https://doi.org/10.1038/nsb0396-233openalex-snapshot
Molecular docking programs successfully predict the binding of a β-lactamase inhibitory protein to TEM-1 β-lactamase
inferredcites →https://doi.org/10.1039/p29890001355openalex-snapshot
Hydrogen bonding. Part 9. Solute proton donor and proton acceptor scales for use in drug design
inferredcites →https://doi.org/10.1073/pnas.90.15.6909openalex-snapshot
"Diversomers": an approach to nonpeptide, nonoligomeric chemical diversity.
inferredcites →https://doi.org/10.1126/science.257.5073.1078openalex-snapshot
Structure-Based Strategies for Drug Design and Discovery
inferredcites →https://doi.org/10.1126/science.274.5292.1531openalex-snapshot
Discovering High-Affinity Ligands for Proteins: SAR by NMR
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Computer‐Aided Molecular Diversity Analysis and Combinatorial Library Design
inferred← citeshttps://doi.org/10.1002/9780470567623.ch7openalex-snapshot
Mining High‐Throughput Screening Data by Novel Knowledge‐Based Optimization Analysis
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Selection criteria for drug‐like compounds
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BIBuilder: Exhaustive Searching for De Novo Ligands
inferred← citeshttps://doi.org/10.1002/qsar.200520136openalex-snapshot
Compound Selection and Filtering in Library Design
inferred← citeshttps://doi.org/10.1016/b978-0-08-051337-9.50007-9openalex-snapshot
Drug Discovery, Design, and Development
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Lead Discovery and Lead Modification
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Fragment-Based Drug Discovery: Small Fragments, Big Impact − Success Stories of Approved Oncology Therapeutics
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Advances in virtual screening
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Shape Signatures: speeding up computer aided drug discovery
inferred← citeshttps://doi.org/10.1016/s0958-1669(99)00059-2openalex-snapshot
Chemoinformatics – similarity and diversity in chemical libraries
inferred← citeshttps://doi.org/10.1016/s1359-6446(00)01516-6openalex-snapshot
The in silico world of virtual libraries
inferred← citeshttps://doi.org/10.1016/s1359-6446(00)01560-9openalex-snapshot
Chemoinformatics: are we exploiting this new science?
inferred← citeshttps://doi.org/10.1016/s1367-5931(98)80012-4openalex-snapshot
Computational methods in molecular diversity and combinatorial chemistry
inferred← citeshttps://doi.org/10.1016/s1367-5931(99)80057-xopenalex-snapshot
Chemoinformatics — a new name for an old problem?
inferred← citeshttps://doi.org/10.1021/ci060102uopenalex-snapshot
Learning from the Data: Mining of Large High-Throughput Screening Databases
inferred← citeshttps://doi.org/10.1023/a:1011326914800openalex-snapshot
Comments on the design of chemical libraries for screening
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Comparative molecular surface analysis: A novel tool for drug design and molecular diversity studies
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A decade of fragment-based drug design: strategic advances and lessons learned
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Combinatorial computational method gives new picomolar ligands for a known enzyme
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Recent advances in computer-aided drug design
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Analysis of knowledge‐based protein‐ligand potentials using a self‐consistent method
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SAR by NMR: Putting the Pieces Together
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Designing Combinatorial Libraries for Efficient Screening
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Chemoinformatics: a tool for modern drug discovery
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From Small to Powerful: The Fragments Universe and its “Chem-Appeal”
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