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A machine learning approach to computer-aided molecular 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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Binding of hydroxamic acid inhibitors to crystalline thermolysin suggests a pentacoordinate zinc intermediate in catalysis
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Inhibition of thermolysin and carboxypeptidase A by phosphoramidates
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Design of potent reversible inhibitors for thermolysin. Peptides containing zinc coordinating ligands and their use in affinity chromatography
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Peptide hydroxamic acids as inhibitors of thermolysin
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Inhibition of Thermolysin by Dipeptides
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The Similarity of Graphs and Molecules
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Neural networks applied to structure-activity relationships
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Pattern recognition and structure-activity relation studies. Computer-assisted prediction of antitumor activity in structurally diverse drugs in an experimental mouse brain tumor system
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Recent Trends in Quantitative Structure‐Activity Relationships
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Optimal molecular design under property prediction uncertainty
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Inverse‐QSPR for de novo Design: A Review
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Design for environment: a state-of-the-art review
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Computer-Aided Molecular Design Using Neural Networks and Genetic Algorithms
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Trade-off optimal design of a biocompatible solvent for an extractive fermentation process
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Optimal biocompatible solvent design for a two-stage extractive fermentation process with cell recycling
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GENESYS: A framework for designer guided evolutionary search for high performance products
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Prediction of Biological Activity for High-Throughput Screening Using Binary Kernel Discrimination
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Novel Variable Selection Quantitative Structure−Property Relationship Approach Based on the k -Nearest-Neighbor Principle
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Nonparametric Regression Applied to Quantitative Structure−Activity Relationships
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Analysis of a Large Structure/Biological Activity Data Set Using Recursive Partitioning
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Nonlinear Quantitative Structure−Activity Relationship for the Inhibition of Dihydrofolate Reductase by Pyrimidines
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Machine Learning Algorithms for Biological Targets: Investigating the Error Tolerance in Various Computational Methods
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Review of Molecular Modeling and Photoelectronic Applications of Porphyrin-based Materials
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Molecular Docking - Recent Advances
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Molecular Docking: Metamorphosis in Drug Discovery
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