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Use of Robust Classification Techniques for the Prediction of Human Cytochrome P450 2D6 Inhibition

https://doi.org/10.1021/ci030283p
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inferred← citeshttps://doi.org/10.1093/nar/gkaa763openalex-snapshot
CMNPD: a comprehensive marine natural products database towards facilitating drug discovery from the ocean
inferred← citeshttps://doi.org/10.1109/bibm.2014.6999184openalex-snapshot
Virtual screening, ADMET profiling, molecular docking and dynamics approaches to search for potent selective natural molecule based inhibitors against metallothionein-III to study Alzheimer's disease
inferred← citeshttps://doi.org/10.1109/cinti-macro57952.2022.10029553openalex-snapshot
Neural Drug Discovery
inferred← citeshttps://doi.org/10.1111/cbdd.12654openalex-snapshot
Novel Scaffold Identification of mG lu1 Receptor Negative Allosteric Modulators Using a Hierarchical Virtual Screening Approach
inferred← citeshttps://doi.org/10.1111/j.1747-0285.2011.01137.xopenalex-snapshot
Optimizing QSAR Models for Predicting Ligand Binding to the Drug‐Metabolizing Cytochrome P450 Isoenzyme CYP2D6
inferred← citeshttps://doi.org/10.1128/aac.00106-13openalex-snapshot
Anthracene-Polyamine Conjugates Inhibit In Vitro Proliferation of Intraerythrocytic Plasmodium falciparum Parasites
inferred← citeshttps://doi.org/10.1142/s0219720011005434openalex-snapshot
TRANSFER LEARNING FOR CYTOCHROME P450 ISOZYME SELECTIVITY PREDICTION
inferred← citeshttps://doi.org/10.1142/s0219720011005732openalex-snapshot
DISCOVERY AND EVALUATION OF POTENTIAL SONIC HEDGEHOG SIGNALING PATHWAY INHIBITORS USING PHARMACOPHORE MODELING AND MOLECULAR DYNAMICS SIMULATIONS
inferred← citeshttps://doi.org/10.1155/2013/373516openalex-snapshot
2D-QSAR, Docking Studies, andIn SilicoADMET Prediction of Polyphenolic Acetates as Substrates for Protein Acetyltransferase Function of Glutamine Synthetase ofMycobacterium tuberculosis
inferred← citeshttps://doi.org/10.11606/d.75.2011.tde-17042012-103806openalex-snapshot
Sobre os estudos metabólicos de fármacos empregando-se atividade enzimática de CYP450 visando-se estabelecer correlações entre estrutura e atividade
inferred← citeshttps://doi.org/10.1186/1471-2105-12-s14-s4openalex-snapshot
Development, evaluation and application of 3D QSAR Pharmacophore model in the discovery of potential human renin inhibitors
inferred← citeshttps://doi.org/10.1186/1471-2210-10-8openalex-snapshot
Prediction of cytochrome P450 isoform responsible for metabolizing a drug molecule
inferred← citeshttps://doi.org/10.1186/s12859-020-03950-3openalex-snapshot
SNF-NN: computational method to predict drug-disease interactions using similarity network fusion and neural networks
inferred← citeshttps://doi.org/10.1186/s12859-022-05069-zopenalex-snapshot
RLFDDA: a meta-path based graph representation learning model for drug–disease association prediction
inferred← citeshttps://doi.org/10.1186/s12944-015-0013-6openalex-snapshot
Bioactivity guided fractionation and hypolipidemic property of a novel HMG-CoA reductase inhibitor from Ficus virens Ait
inferred← citeshttps://doi.org/10.1186/s13321-020-00450-7openalex-snapshot
A review of computational drug repositioning: strategies, approaches, opportunities, challenges, and directions
inferred← citeshttps://doi.org/10.1186/s13321-020-00474-zopenalex-snapshot
A ligand-based computational drug repurposing pipeline using KNIME and Programmatic Data Access: case studies for rare diseases and COVID-19
inferred← citeshttps://doi.org/10.1273/cbij.21.11openalex-snapshot
In Silico Discovery of Natural Products Against Dengue RNA-Dependent RNA Polymerase Drug Target
inferred← citeshttps://doi.org/10.1371/journal.pone.0082360openalex-snapshot
Pharmacophore Modeling and Virtual Screening for the Discovery of New type 4 cAMP Phosphodiesterase (PDE4) Inhibitors
inferred← citeshttps://doi.org/10.1371/journal.pone.0102696openalex-snapshot
Screening and Characterisation of Antimicrobial Properties of Semisynthetic Betulin Derivatives
inferred← citeshttps://doi.org/10.1371/journal.pone.0211935openalex-snapshot
Metal based donepezil analogues designed to inhibit human acetylcholinesterase for Alzheimer’s disease
inferred← citeshttps://doi.org/10.14233/ajchem.2022.23883openalex-snapshot
In silico Molecular Docking, ADMET Property, Molecular Dynamic Simulation Evaluation of N,N′-bis(2-Hydroxybenzylidene)-1,2-diaminobenzene and its Metal Complexes against SARS-CoV-2
inferred← citeshttps://doi.org/10.1517/17425250902753261openalex-snapshot
The use of machine learning and nonlinear statistical tools for ADME prediction
inferred← citeshttps://doi.org/10.1517/17425250903158940openalex-snapshot
QSAR of cytochrome inhibitors
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/10.1517/17460441.2012.668182openalex-snapshot
Decision tree models for data mining in hit discovery
inferred← citeshttps://doi.org/10.18632/oncotarget.16595openalex-snapshot
Synthesis, bioactivity, 3D-QSAR studies of novel dibenzofuran derivatives as PTP-MEG2 inhibitors
inferred← citeshttps://doi.org/10.18632/oncotarget.16600openalex-snapshot
The design of novel inhibitors for treating cancer by targeting CDC25B through disruption of CDC25B-CDK2/Cyclin A interaction using computational approaches
inferred← citeshttps://doi.org/10.21203/rs.3.rs-56433/v1openalex-snapshot
SNF-NN: Computational Method To Predict Drug-Disease Interactions Using Similarity Network Fusion and Neural Networks
inferred← citeshttps://doi.org/10.2147/bctt.s132074openalex-snapshot
Structure-based virtual screening and molecular docking for the identification of potential multi-targeted inhibitors against breast cancer
inferred← citeshttps://doi.org/10.2147/dddt.s72794openalex-snapshot
Glycyrrhetinic acid and E.resveratroloside act as potential plant derived compounds against dopamine receptor D3 for Parkinson’s disease: a pharmacoinformatics study
inferred← citeshttps://doi.org/10.2147/dddt.s75886openalex-snapshot
Pharmacoinformatics approach for investigation of alternative potential hepatitis C virus nonstructural protein 5B inhibitors
inferred← citeshttps://doi.org/10.2174/0115680266333084240918051716openalex-snapshot
Identification of Novel Tyrosinase Inhibitors with Nanomolar Potency Using Virtual Screening Approaches
inferred← citeshttps://doi.org/10.2174/1381612825666190903155935openalex-snapshot
In-Silico Modeling in Drug Metabolism and Interaction: Current Strategies of Lead Discovery
inferred← citeshttps://doi.org/10.2174/156802610790232224openalex-snapshot
Two-Dimensional (2D) In Silico Models for Absorption, Distribution, Metabolism, Excretion and Toxicity (ADME/T) in Drug Discovery
inferred← citeshttps://doi.org/10.2174/1574893614666190226153553openalex-snapshot
A Comparative Study to Explore the Effect of Different Compounds in Immune Proteins of Human Beings Against Tuberculosis: An In-silico Approach
inferred← citeshttps://doi.org/10.2174/187231308785739747openalex-snapshot
Advancements in Predictive In Silico Models for ADME
inferred← citeshttps://doi.org/10.2788/94537openalex-snapshot
Review of QSAR Models and Software Tools for predicting Biokinetic Properties
inferred← citeshttps://doi.org/10.33263/briac131.006openalex-snapshot
Cytotoxicity, Antioxidant Activity, Molecular Docking, and Dynamics Simulation Analysis Against SARS-CoV-2 M and N Protein Models of Phytoconstituents of Micromelum Minutum
inferred← citeshttps://doi.org/10.33435/tcandtc.1717989openalex-snapshot
Harnessing the Antiviral Potential of Hypothetical Azo Curcumins: A Computational Docking Exploration Targeting the Main Protease of SARS-CoV-2
inferred← citeshttps://doi.org/10.3390/biom9040124openalex-snapshot
Inhibition of Oncogenic Kinases: An In Vitro Validated Computational Approach Identified Potential Multi-Target Anticancer Compounds
inferred← citeshttps://doi.org/10.3390/chemistry8030037openalex-snapshot
In Silico Identification of Hit Compound to Counteract A-Series Nerve Agents Poisoning
inferred← citeshttps://doi.org/10.3390/ijms17111748openalex-snapshot
Integrated Computational Approach for Virtual Hit Identification against Ebola Viral Proteins VP35 and VP40
inferred← citeshttps://doi.org/10.3390/ijms19103204openalex-snapshot
Prediction of Novel Anoctamin1 (ANO1) Inhibitors Using 3D-QSAR Pharmacophore Modeling and Molecular Docking
inferred← citeshttps://doi.org/10.3390/ijms22052659openalex-snapshot
Advancing Drug Discovery for Neurological Disorders Using iPSC-Derived Neural Organoids
inferred← citeshttps://doi.org/10.3390/molecules27134026openalex-snapshot
Integration of Ligand-Based and Structure-Based Methods for the Design of Small-Molecule TLR7 Antagonists
inferred← citeshttps://doi.org/10.3987/com-21-14503openalex-snapshot
Design and One-Pot Synthesis of Some New [3,5-Di(4’,5’-diphenyl-2’-substituted)-1H-imidazol-1-yl)]-1H-1,2,4-triazole Derivatives: in silico ADMET and Docking Study, Antibacterial and Antifungal Activities Evaluation
inferred← citeshttps://doi.org/10.4103/pm.pm_89_17openalex-snapshot
Molecular docking and density function theory studies of compounds from Euphorbia hirta and Bacopa monnieri to zika virus structural and nonstructural proteins
inferred← citeshttps://doi.org/10.4155/fmc-2016-0093openalex-snapshot
Autoqsar: An Automated Machine Learning Tool for Best-Practice Quantitative Structure–Activity Relationship Modeling
inferred← citeshttps://doi.org/10.4155/fmc.12.150openalex-snapshot
Computational Tools And Resources For Metabolism-Related Property Predictions. 1. Overview Of Publicly Available (Free And Commercial) Databases And Software
inferred← citeshttps://doi.org/10.4155/fmc.12.184openalex-snapshot
Development of Predictive Quantitative Structure–Activity Relationship Model and Its Application in the Discovery of Human Leukotriene A4 Hydrolase Inhibitors
inferred← citeshttps://doi.org/10.4236/cmb.2015.52004openalex-snapshot
Molecular Docking Studies of Myricetin and Its Analogues against Human PDK-1 Kinase as Candidate Drugs for Cancer
inferred← citeshttps://doi.org/10.6084/m9.figshare.13291172openalex-snapshot
Additional file 1 of A ligand-based computational drug repurposing pipeline using KNIME and Programmatic Data Access: case studies for rare diseases and COVID-19
inferred← citeshttps://doi.org/10.6084/m9.figshare.13632872openalex-snapshot
Additional file 1 of SNF-NN: computational method to predict drug-disease interactions using similarity network fusion and neural networks
inferred← citeshttps://doi.org/10.7555/jbr.28.20130110openalex-snapshot
Molecular docking studies of anti-cancerous candidates in Hippophae rhamnoides and Hippophae salicifolia
inferred← citeshttps://doi.org/10.7939/r3g44hw2xopenalex-snapshot
Learning to predict the sites of metabolism and metabolic endpoints
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