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Searching Chemical Space with the Bayesian Idea Generator
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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/(sici)1521-3773(19991004)38:19<2894::aid-anie2894>3.0.co;2-fopenalex-snapshot
“Scaffold-Hopping” by Topological Pharmacophore Search: A Contribution to Virtual Screening
inferredcites →https://doi.org/10.1007/s10822-005-0097-6openalex-snapshot
A very large diversity space of synthetically accessible compounds for use with drug design programs
inferredcites →https://doi.org/10.1007/s10822-007-9109-zopenalex-snapshot
Enhancement of chemical rules for predicting compound reactivity towards protein thiol groups
inferredcites →https://doi.org/10.1016/j.bmcl.2006.10.015openalex-snapshot
Structure–activity relationships of novel non-competitive mGluR1 antagonists: A potential treatment for chronic pain
inferredcites →https://doi.org/10.1016/j.bmcl.2009.03.024openalex-snapshot
The discovery of potent, selective, and orally bioavailable PDE9 inhibitors as potential hypoglycemic agents
inferredcites →https://doi.org/10.1016/j.bmcl.2009.06.004openalex-snapshot
Investigation of aminopyridiopyrazinones as PDE5 inhibitors: Evaluation of modifications to the central ring system
inferredcites →https://doi.org/10.1016/j.bmcl.2009.06.012openalex-snapshot
Identification, synthesis and SAR of amino substituted pyrido[3,2b]pyrazinones as potent and selective PDE5 inhibitors
inferredcites →https://doi.org/10.1016/s0065-7743(03)38036-4openalex-snapshot
Chapter 35. Pharmaceutical productivity — the imperative for new paradigms
inferredcites →https://doi.org/10.1016/s1359-6446(01)01876-1openalex-snapshot
The application of non-combinatorial chemistry to lead discovery
inferredcites →https://doi.org/10.1016/s1359-6446(04)03069-7openalex-snapshot
Ligand efficiency: a useful metric for lead selection
inferredcites →https://doi.org/10.1021/cc700187topenalex-snapshot
Application of Combinatorial Chemistry Science on Modern Drug Discovery
inferredcites →https://doi.org/10.1021/ci00057a005openalex-snapshot
SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules
inferredcites →https://doi.org/10.1021/ci00062a008openalex-snapshot
SMILES. 2. Algorithm for generation of unique SMILES notation
inferredcites →https://doi.org/10.1021/ci034207yopenalex-snapshot
Molecular Similarity Searching Using Atom Environments, Information-Based Feature Selection, and a Naïve Bayesian Classifier
inferredcites →https://doi.org/10.1021/ci049657kopenalex-snapshot
Unsupervised 3D Ring Template Searching as an Ideas Generator for Scaffold Hopping: Use of the LAMDA, RigFit, and Field-Based Similarity Search (FBSS) Methods
inferredcites →https://doi.org/10.1021/ci050347ropenalex-snapshot
Scaffold Hopping Using Clique Detection Applied to Reduced Graphs
inferredcites →https://doi.org/10.1021/ci060003gopenalex-snapshot
Prediction of Biological Targets for Compounds Using Multiple-Category Bayesian Models Trained on Chemogenomics Databases
inferredcites →https://doi.org/10.1021/ci0601315openalex-snapshot
Improved Naïve Bayesian Modeling of Numerical Data for Absorption, Distribution, Metabolism and Excretion (ADME) Property Prediction
inferredcites →https://doi.org/10.1021/ci600382mopenalex-snapshot
Designing Compound Subsets: Comparison of Random and Rational Approaches Using Statistical Simulation
inferredcites →https://doi.org/10.1021/ci700286xopenalex-snapshot
Natural Product-likeness Score and Its Application for Prioritization of Compound Libraries
inferredcites →https://doi.org/10.1021/ci700369eopenalex-snapshot
Indirect Similarity Based Methods for Effective Scaffold-Hopping in Chemical Compounds
inferredcites →https://doi.org/10.1021/ci700418fopenalex-snapshot
Scaffold Hopping in Drug Discovery Using Inductive Logic Programming
inferredcites →https://doi.org/10.1021/ci7004498openalex-snapshot
Application of Belief Theory to Similarity Data Fusion for Use in Analog Searching and Lead Hopping
inferredcites →https://doi.org/10.1021/jm020155copenalex-snapshot
Do Structurally Similar Molecules Have Similar Biological Activity?
inferredcites →https://doi.org/10.1021/jm0303195openalex-snapshot
Classification of Kinase Inhibitors Using a Bayesian Model
inferredcites →https://doi.org/10.1021/jm030363kopenalex-snapshot
Finding More Needles in the Haystack: A Simple and Efficient Method for Improving High-Throughput Docking Results
inferredcites →https://doi.org/10.1021/jm049611iopenalex-snapshot
Molecular Surface Point Environments for Virtual Screening and the Elucidation of Binding Patterns (MOLPRINT 3D)
inferredcites →https://doi.org/10.1021/jm049654zopenalex-snapshot
A 3D Similarity Method for Scaffold Hopping from Known Drugs or Natural Ligands to New Chemotypes
inferredcites →https://doi.org/10.1021/jm050468iopenalex-snapshot
Scaffold Hopping through Virtual Screening Using 2D and 3D Similarity Descriptors: Ranking, Voting, and Consensus Scoring
inferredcites →https://doi.org/10.1021/jm0707727openalex-snapshot
Similarity Searching and Scaffold Hopping in Synthetically Accessible Combinatorial Chemistry Spaces
inferredcites →https://doi.org/10.1021/jm701314uopenalex-snapshot
“Virtual Fragment Linking”: An Approach To Identify Potent Binders from Low Affinity Fragment Hits
inferredcites →https://doi.org/10.1021/jm8001058openalex-snapshot
Assessment of Scaffold Hopping Efficiency by Use of Molecular Interaction Fingerprints
inferredcites →https://doi.org/10.1038/nbt1228openalex-snapshot
Global mapping of pharmacological space
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/10.1111/j.1747-0285.2008.00670.xopenalex-snapshot
Methods for Computer‐Aided Chemical Biology. Part 3: Analysis of Structure–Selectivity Relationships through Single‐ or Dual‐Step Selectivity Searching and Bayesian Classification
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/10.1177/1087057105281365openalex-snapshot
Using Extended-Connectivity Fingerprints with Laplacian-Modified Bayesian Analysis in High-Throughput Screening Follow-Up
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1002/9781118742785.ch7openalex-snapshot
CHEMOMETRIC APPLICATIONS OF NAÏVE BAYESIAN MODELS IN DRUG DISCOVERY
inferred← citeshttps://doi.org/10.1002/9783527633326.ch1openalex-snapshot
Virtual Screening of Chemical Space: From Generic Compound Collections to Tailored Screening Libraries
inferred← citeshttps://doi.org/10.1007/978-1-60761-931-4_10openalex-snapshot
Structure-Based and Property-Compliant Library Design of 11β-HSD1 Adamantyl Amide Inhibitors
inferred← citeshttps://doi.org/10.1016/j.progpolymsci.2013.03.003openalex-snapshot
Dendrimer space concept for innovative nanomedicine: A futuristic vision for medicinal chemistry
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.8b00378openalex-snapshot
New Modalities, Technologies, and Partnerships in Probe and Lead Generation: Enabling a Mode-of-Action Centric Paradigm
inferred← citeshttps://doi.org/10.1021/cn2000124openalex-snapshot
Recent Advances in the Medicinal Chemistry of the Metabotropic Glutamate Receptor 1 (mGlu1)
inferred← citeshttps://doi.org/10.1093/nar/gkq322openalex-snapshot
e-LEA3D: a computational-aided drug design web server
inferred← citeshttps://doi.org/10.1111/cbdd.12169openalex-snapshot
TAK 1 Inhibition in the DFG ‐Out Conformation
inferred← citeshttps://doi.org/10.1186/1758-2946-2-11openalex-snapshot
Predicting cytotoxicity from heterogeneous data sources with Bayesian learning
inferred← citeshttps://doi.org/10.26434/chemrxiv-2023-fxlxgopenalex-snapshot
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