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Introducing the Consensus Modeling Concept in Genetic Algorithms: Application to Interpretable Discriminant Analysis

https://doi.org/10.1021/ci050529l
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What this work says

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

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Prediction of ‘drug-likeness’
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Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
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Substituted piperidines - highly potent renin inhibitors due to induced fit adaptation of the active site
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Piperidine-renin inhibitors compounds with improved physicochemical properties
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Renin inhibition by substituted piperidines: A novel paradigm for the inhibition of monomeric aspartic proteinases?
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Classification of Kinase Inhibitors Using BCUT Descriptors
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Prediction of Biological Activity for High-Throughput Screening Using Binary Kernel Discrimination
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Comparison of Ranking Methods for Virtual Screening in Lead-Discovery Programs
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Comparison of Fingerprint-Based Methods for Virtual Screening Using Multiple Bioactive Reference Structures
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Identification of Biological Activity Profiles Using Substructural Analysis and Genetic Algorithms
inferredcites →https://doi.org/10.1021/ci990266topenalex-snapshot
Potential Drugs and Nondrugs: Prediction and Identification of Important Structural Features
inferredcites →https://doi.org/10.1021/jm000942eopenalex-snapshot
Fast Calculation of Molecular Polar Surface Area as a Sum of Fragment-Based Contributions and Its Application to the Prediction of Drug Transport Properties
inferredcites →https://doi.org/10.1021/jm021053popenalex-snapshot
A Comparison of Physiochemical Property Profiles of Development and Marketed Oral Drugs
inferredcites →https://doi.org/10.1021/jm030267jopenalex-snapshot
Characteristic Physical Properties and Structural Fragments of Marketed Oral Drugs
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A 3D Similarity Method for Scaffold Hopping from Known Drugs or Natural Ligands to New Chemotypes
inferredcites →https://doi.org/10.1021/jm970666copenalex-snapshot
Can We Learn To Distinguish between “Drug-like” and “Nondrug-like” Molecules?
inferredcites →https://doi.org/10.1021/jm990352kopenalex-snapshot
Consensus Scoring: A Method for Obtaining Improved Hit Rates from Docking Databases of Three-Dimensional Structures into Proteins
inferredcites →https://doi.org/10.1038/nrd1032openalex-snapshot
ADMET in silico modelling: towards prediction paradise?
inferredcites →https://doi.org/10.1038/nrd1156openalex-snapshot
Drug research: myths, hype and reality
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Web-based cheminformatics and molecular property prediction tools supporting drug design and development at Novartis
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Enrichment of Extremely Noisy High-Throughput Screening Data Using a Naïve Bayes Classifier

What points at this work

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

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Interpretable machine learning methods for in vitro pharmaceutical formulation development
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Deciphering the Structural Requirements of Nucleoside Bisubstrate Analogues for Inhibition of MbtA in Mycobacterium tuberculosis: A FB‐QSAR Study and Combinatorial Library Generation for Identifying Potential Hits
inferred← citeshttps://doi.org/10.1007/978-1-4939-7404-7_12openalex-snapshot
Computational Modeling of Gamma-Secretase Inhibitors as Anti-Alzheimer Agents
inferred← citeshttps://doi.org/10.1007/s11030-012-9388-8openalex-snapshot
Rationalizing lead optimization by consensus 2D- CoMFA CoMSIA GRIND (3D) QSAR guided fragment hopping in search of γ-secretase inhibitors
inferred← citeshttps://doi.org/10.1016/j.chembiol.2013.01.011openalex-snapshot
Bayesian Models Leveraging Bioactivity and Cytotoxicity Information for Drug Discovery
inferred← citeshttps://doi.org/10.1016/j.micromeso.2011.06.011openalex-snapshot
A quantitative structure activity relationship approach to probe the influence of the functionalization on the drug encapsulation of porous metal-organic frameworks
inferred← citeshttps://doi.org/10.1021/acs.molpharmaceut.5b00583openalex-snapshot
Identification of Novel Inhibitors of Organic Anion Transporting Polypeptides 1B1 and 1B3 (OATP1B1 and OATP1B3) Using a Consensus Vote of Six Classification Models
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Classification and Virtual Screening of Androgen Receptor Antagonists
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Quantitative Structure–Activity Relationship Models for Ready Biodegradability of Chemicals
inferred← citeshttps://doi.org/10.1021/ci700016dopenalex-snapshot
Consensus QSAR Models: Do the Benefits Outweigh the Complexity?
inferred← citeshttps://doi.org/10.1021/ci800164uopenalex-snapshot
Practical Outcomes of Applying Ensemble Machine Learning Classifiers to High-Throughput Screening (HTS) Data Analysis and Screening
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Combinatorial Library Enumeration and Lead Hopping using Comparative Interaction Fingerprint Analysis and Classical 2D QSAR Methods for Seeking Novel GABAA α3 Modulators
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In silicopharmacology for drug discovery: applications to targets and beyond
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Expert Systems for Toxicity Prediction
inferred← citeshttps://doi.org/10.1080/1062936x.2014.977818openalex-snapshot
Validation and extension of a similarity-based approach for prediction of acute aquatic toxicity towards Daphnia magna
inferred← citeshttps://doi.org/10.1134/s1070363210120248openalex-snapshot
Computational methods and software in computer-aided combinatorial library design
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Complementary PLS and KNN algorithms for improved 3D-QSDAR consensus modeling of AhR binding
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Visual analytics in cheminformatics: user-supervised descriptor selection for QSAR methods
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