AIMC Topic: Cytochrome P-450 Enzyme System
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Novel Descriptors and Digital Signal Processing- Based Method for Protein Sequence Activity Relationship Study.
International journal of molecular sciences
Nov 11, 2019
The work aiming to unravel the correlation between protein sequence and function in the absence of structural information can be highly rewarding. We present a new way of considering descriptors from the amino acids index database for modeling and pr...
ADMET Evaluation in Drug Discovery. 19. Reliable Prediction of Human Cytochrome P450 Inhibition Using Artificial Intelligence Approaches.
Journal of chemical information and modeling
Nov 5, 2019
Adverse effects induced by drug-drug interactions may result in early termination of drug development or even withdrawal of drugs from the market, and many drug-drug interactions are caused by the inhibition of cytochrome P450 (CYP450) enzymes. There...
A Time-Embedding Network Models the Ontogeny of 23 Hepatic Drug Metabolizing Enzymes.
Chemical research in toxicology
Jul 29, 2019
Pediatric patients are at elevated risk of adverse drug reactions, and there is insufficient information on drug safety in children. Complicating risk assessment in children, there are numerous age-dependent changes in the absorption, distribution, m...
Computational methods and tools to predict cytochrome P450 metabolism for drug discovery.
Chemical biology & drug design
Jan 15, 2019
In this review, we present important, recent developments in the computational prediction of cytochrome P450 (CYP) metabolism in the context of drug discovery. We discuss in silico models for the various aspects of CYP metabolism prediction, includin...
Effect of inter-individual variability in human liver cytochrome P450 isozymes on cyclophosphamide-induced micronucleus formation.
Mutation research. Genetic toxicology and environmental mutagenesis
Dec 5, 2018
We investigated the relationship between metabolic activities of cytochrome P450 (CYP) isozymes present in microsomal fractions derived from the livers of 78 donors and micronucleus induction by cyclophosphamide (CPA). Consequently, a wide inter-indi...
MetScore: Site of Metabolism Prediction Beyond Cytochrome P450 Enzymes.
ChemMedChem
Oct 2, 2018
The metabolism of xenobiotics by humans and other organisms is a complex process involving numerous enzymes that catalyze phase I (functionalization) and phase II (conjugation) reactions. Herein we introduce MetScore, a machine learning model that ca...
In Silico Prediction of Major Clearance Pathways of Drugs among 9 Routes with Two-Step Support Vector Machines.
Pharmaceutical research
Aug 24, 2018
PURPOSE: The clearance pathways of drugs are critical elements for understanding the pharmacokinetics of drugs. We previously developed in silico systems to predict the five clearance pathway using a rectangular method and a support vector machine (S...
A novel integrated action crossing method for drug-drug interaction prediction in non-communicable diseases.
Computer methods and programs in biomedicine
Jun 22, 2018
BACKGROUND AND OBJECTIVE: Drug-drug interaction (DDI) is one of the main causes of toxicity and treatment inefficacy. This work focuses on non-communicable diseases (NCDs), the non-transmissible and long-lasting diseases since they are the leading ca...
Computer Simulation
Reproducibility of Results
Support Vector Machine
Noncommunicable Diseases
Drug Interactions
Cluster Analysis
Area Under Curve
Machine Learning
Algorithms
Databases, Factual
Humans
Neural Networks, Computer
False Positive Reactions
Probability
Cytochrome P-450 Enzyme System
Quantitative Structure-Activity Relationship
Simvastatin
Prediction of Human Cytochrome P450 Inhibition Using a Multitask Deep Autoencoder Neural Network.
Molecular pharmaceutics
May 30, 2018
Adverse side effects of drug-drug interactions induced by human cytochrome P450 (CYP450) inhibition is an important consideration in drug discovery. It is highly desirable to develop computational models that can predict the inhibitive effect of a co...
Chemogenomic Active Learning's Domain of Applicability on Small, Sparse qHTS Matrices: A Study Using Cytochrome P450 and Nuclear Hormone Receptor Families.
ChemMedChem
Feb 5, 2018
Computational models for predicting the activity of small molecules against targets are now routinely developed and used in academia and industry, partially due to public bioactivity databases. While models based on bigger datasets are the trend, rec...
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