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Synergistic Use of Compound Properties and Docking Scores in Neural Network Modeling of CYP2D6 Binding: Predicting Affinity and Conformational Sampling

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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)1096-987x(19981115)19:14<1639::aid-jcc10>3.0.co;2-bopenalex-snapshot

Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function

inferredcites →https://doi.org/10.1006/jcph.1999.6201openalex-snapshot

NAMD2: Greater Scalability for Parallel Molecular Dynamics

inferredcites →https://doi.org/10.1006/jmbi.2001.4551openalex-snapshot

FlexE: efficient molecular docking considering protein structure variations

inferredcites →https://doi.org/10.1016/0263-7855(96)00018-5openalex-snapshot

VMD: Visual molecular dynamics

inferredcites →https://doi.org/10.1016/c2009-0-19715-5openalex-snapshot

Data Mining: Practical Machine Learning Tools and Techniques

inferredcites →https://doi.org/10.1016/j.bcp.2005.07.002openalex-snapshot

The role of phenylalanine 483 in cytochrome P450 2D6 is strongly substrate dependent

inferredcites →https://doi.org/10.1016/s0022-2836(77)80200-3openalex-snapshot

The protein data bank: A computer-based archival file for macromolecular structures

inferredcites →https://doi.org/10.1021/ci034208qopenalex-snapshot

Chemical Proteomic Tool for Ligand Mapping of CYP Antitargets: An NMR-Compatible 3D QSAR Descriptor in the Heme-Based Coordinate System

inferredcites →https://doi.org/10.1021/ci049733jopenalex-snapshot

An Extensive Test of 14 Scoring Functions Using the PDBbind Refined Set of 800 Protein−Ligand Complexes

inferredcites →https://doi.org/10.1021/ja00124a002openalex-snapshot

A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules

inferredcites →https://doi.org/10.1021/jm00061a004openalex-snapshot

Development of a pharmacophore for inhibition of human liver cytochrome P-450 2D6: molecular modeling and inhibition studies

inferredcites →https://doi.org/10.1021/jm0203783openalex-snapshot

Comparative Evaluation of 11 Scoring Functions for Molecular Docking

inferredcites →https://doi.org/10.1021/jm040015yopenalex-snapshot

SDOCKER: A Method Utilizing Existing X-ray Structures To Improve Docking Accuracy

inferredcites →https://doi.org/10.1021/jm049756popenalex-snapshot

Soft Docking and Multiple Receptor Conformations in Virtual Screening

inferredcites →https://doi.org/10.1021/jm049934eopenalex-snapshot

Validation of Model of Cytochrome P450 2D6: An in Silico Tool for Predicting Metabolism and Inhibition

inferredcites →https://doi.org/10.1021/jp973084fopenalex-snapshot

All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins

inferredcites →https://doi.org/10.1023/a:1016357811882openalex-snapshot

Further development and validation of empirical scoring functions for structure-based binding affinity prediction

inferredcites →https://doi.org/10.1038/nrd941openalex-snapshot

Integration of virtual and high-throughput screening

inferredcites →https://doi.org/10.1038/sj.tpj.6500285openalex-snapshot

Genetic polymorphisms of cytochrome P450 2D6 (CYP2D6): clinical consequences, evolutionary aspects and functional diversity

inferredcites →https://doi.org/10.1042/0264-6021:3550373openalex-snapshot

Influence of phenylalanine-481 substitutions on the catalytic activity of cytochrome P450 2D6

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Phe120 contributes to the regiospecificity of cytochrome P450 2D6: mutation leads to the formation of a novel dextromethorphan metabolite

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Evidence That Aspartic Acid 301 Is a Critical Substrate-Contact Residue in the Active Site of Cytochrome P450 2D6

inferredcites →https://doi.org/10.1074/jbc.m511232200openalex-snapshot

Crystal Structure of Human Cytochrome P450 2D6

inferredcites →https://doi.org/10.1081/dmr-120001392openalex-snapshot

Summary of information on human CYP enzymes: human P450 metabolism data

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Protein structure alignment by incremental combinatorial extension (CE) of the optimal path

inferredcites →https://doi.org/10.5281/zenodo.19712698openalex-snapshot

A Study of Cross-Validation and Bootstrap for Accuracy Estimation and Model Selection

What points at this work

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

inferred← citeshttps://doi.org/10.1002/9780470915110.ch2openalex-snapshot

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inferred← citeshttps://doi.org/10.1002/9780470921920.edm139openalex-snapshot

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inferred← citeshttps://doi.org/10.1002/9781118783344.ch7openalex-snapshot

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inferred← citeshttps://doi.org/10.1002/9781119564782.ch12openalex-snapshot

Virtual Screening and Bioactivity Modeling for G Protein‐Coupled Receptors

inferred← citeshttps://doi.org/10.1002/chin.200711224openalex-snapshot

Synergistic Use of Compound Properties and Docking Scores in Neural Network Modeling of CYP2D6 Binding: Predicting Affinity and Conformational Sampling.

inferred← citeshttps://doi.org/10.1002/ddr.20402openalex-snapshot

Applications of machine learning and computational intelligence to drug discovery and development

inferred← citeshttps://doi.org/10.1007/s00894-011-1105-5openalex-snapshot

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inferred← citeshttps://doi.org/10.1007/s12035-014-8651-7openalex-snapshot

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inferred← citeshttps://doi.org/10.1007/s12539-026-00860-5openalex-snapshot

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inferred← citeshttps://doi.org/10.1016/b978-0-12-801559-9.00006-5openalex-snapshot

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inferred← citeshttps://doi.org/10.1016/j.addr.2015.03.006openalex-snapshot

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inferred← citeshttps://doi.org/10.1016/j.drudis.2011.10.023openalex-snapshot

Toward in silico structure-based ADMET prediction in drug discovery

inferred← citeshttps://doi.org/10.1016/j.drudis.2014.03.012openalex-snapshot

Structure-based ligand design to overcome CYP inhibition in drug discovery projects

inferred← citeshttps://doi.org/10.1016/j.ejmech.2013.10.023openalex-snapshot

Importance of hydrophobic parameters in identifying appropriate pose of CYP substrates in cytochromes

inferred← citeshttps://doi.org/10.1016/j.jmgm.2011.11.003openalex-snapshot

Results of molecular docking as descriptors to predict human serum albumin binding affinity

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inferred← citeshttps://doi.org/10.1021/acsnano.6c02126openalex-snapshot

Artificial Intelligence for Drug Delivery

inferred← citeshttps://doi.org/10.1021/ci2000488openalex-snapshot

RS-Predictor: A New Tool for Predicting Sites of Cytochrome P450-Mediated Metabolism Applied to CYP 3A4

inferred← citeshttps://doi.org/10.1021/ci200542mopenalex-snapshot

Computational Prediction of Metabolism: Sites, Products, SAR, P450 Enzyme Dynamics, and Mechanisms

inferred← citeshttps://doi.org/10.1021/ci7003253openalex-snapshot

Naïve Bayes Classification Using 2D Pharmacophore Feature Triplet Vectors

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Impact of Plasticity and Flexibility on Docking Results for Cytochrome P450 2D6: A Combined Approach of Molecular Dynamics and Ligand Docking

inferred← citeshttps://doi.org/10.1080/00498250601089162openalex-snapshot

AmineDB: Large scale docking of amines with CYP2D6 and scoring for druglike properties—towards defining the scope of the chemical defense against foreign amines in humans

inferred← citeshttps://doi.org/10.1080/03602530903118729openalex-snapshot

New insights into the structural characteristics and functional relevance of the human cytochrome P450 2D6 enzyme

inferred← citeshttps://doi.org/10.1109/tcbb.2015.2401020openalex-snapshot

A Novel Scoring Based Distributed Protein Docking Application to Improve Enrichment

inferred← citeshttps://doi.org/10.1111/j.1747-0285.2009.00791.xopenalex-snapshot

QSAR Studies of CYP2D6 Inhibitor Aryloxypropanolamines Using 2D and 3D Descriptors

inferred← citeshttps://doi.org/10.1111/j.1747-0285.2009.00899.xopenalex-snapshot

Structure‐based Drug Metabolism Predictions for Drug Design

inferred← citeshttps://doi.org/10.1124/pr.112.007336openalex-snapshot

Computational Methods in Drug Discovery

inferred← citeshttps://doi.org/10.1134/s1990750810010105openalex-snapshot

Computer-based substrate specificity prediction for cytochrome P450

inferred← citeshttps://doi.org/10.1145/1851476.1851575openalex-snapshot

Pools of virtual boxes

inferred← citeshttps://doi.org/10.1517/17425250802568009openalex-snapshot

Computational approaches to predict drug metabolism

inferred← citeshttps://doi.org/10.1517/17425250903158940openalex-snapshot

QSAR of cytochrome inhibitors

inferred← citeshttps://doi.org/10.1517/17425255.2011.537257openalex-snapshot

Quantitative structure–pharmacokinetic relationships

inferred← citeshttps://doi.org/10.1517/17425255.2011.611501openalex-snapshot

Computational modeling of P450s for toxicity prediction

inferred← citeshttps://doi.org/10.1517/17425255.4.5.513openalex-snapshot

Computational prediction of drug binding and rationalisation of selectivity towards cytochromes P450

inferred← citeshttps://doi.org/10.18097/pbmc20105601090openalex-snapshot

Computer-based substrate specifity prediction for cytochrome P450

inferred← citeshttps://doi.org/10.2174/1389200215666140908102530openalex-snapshot

In silico Prediction of Drug Metabolism by P450

inferred← citeshttps://doi.org/10.2174/157340909787580863openalex-snapshot

Computational Intelligence Methods for Docking Scores

inferred← citeshttps://doi.org/10.3390/cancers11060848openalex-snapshot

A New Strategy for Glioblastoma Treatment: In Vitro and In Vivo Preclinical Characterization of Si306, a Pyrazolo[3,4-d]Pyrimidine Dual Src/P-Glycoprotein Inhibitor

inferred← citeshttps://doi.org/10.3390/ijms141224514openalex-snapshot

CYP 2D6 Binding Affinity Predictions Using Multiple Ligand and Protein Conformations

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