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Flexsim-X: A Method for the Detection of Molecules with Similar Biological Activity

https://doi.org/10.1021/ci990439e
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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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A geometric approach to macromolecule-ligand interactions
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Iterative partial equalization of orbital electronegativity—a rapid access to atomic charges
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Predicting ligand binding to proteins by affinity fingerprinting
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The protein data bank: A computer-based archival file for macromolecular structures
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Use of Structure−Activity Data To Compare Structure-Based Clustering Methods and Descriptors for Use in Compound Selection
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From atoms and bonds to three-dimensional atomic coordinates: automatic model builders
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Molecular Similarity Based on DOCK-Generated Fingerprints
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Molecular Hashkeys: A Novel Method for Molecular Characterization and Its Application for Predicting Important Pharmaceutical Properties of Molecules

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

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Calculation of Structure Descriptors
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Molecular Similarity Searching Using Atom Environments, Information-Based Feature Selection, and a Naïve Bayesian Classifier
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Similarity Searching of Chemical Databases Using Atom Environment Descriptors (MOLPRINT 2D): Evaluation of Performance
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Profile-QSAR: A Novel meta-QSAR Method that Combines Activities across the Kinase Family To Accurately Predict Affinity, Selectivity, and Cellular Activity
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Virtual Affinity Fingerprints for Target Fishing: A New Application of Drug Profile Matching
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“Bayes Affinity Fingerprints” Improve Retrieval Rates in Virtual Screening and Define Orthogonal Bioactivity Space: When Are Multitarget Drugs a Feasible Concept?
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An Efficient in Silico Screening Method Based on the Protein−Compound Affinity Matrix and Its Application to the Design of a Focused Library for Cytochrome P450 (CYP) Ligands
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Improvement of Protein-Compound Docking Scores by Using Amino-Acid Sequence Similarities of Proteins
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Molecular Surface Point Environments for Virtual Screening and the Elucidation of Binding Patterns (MOLPRINT 3D)
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In Silico-Guided Target Identification of a Scaffold-Focused Library: 1,3,5-Triazepan-2,6-diones as Novel Phospholipase A2 Inhibitors
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In vitro and in silico affinity fingerprints: Finding similarities beyond structural classes
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QSAR-derived affinity fingerprints (part 2): modeling performance for potency prediction
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Chemogenomics Approaches for the Quantitative Comparison of Biological Targets
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Additional file 1 of QSAR-derived affinity fingerprints (part 2): modeling performance for potency prediction
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