Development and application of a comprehensive machine learning program for predicting molecular biochemical and pharmacological properties
Author:
Affiliation:
1. Department of Bioscience and Biotechnology, Sejong University
2. Seoul 05006
3. Korea
Abstract
We have developed and validated a comprehensive 3D-QSAR model for predicting various biochemical and pharmacological properties of organic molecules.
Funder
National Research Foundation of Korea
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2019/CP/C8CP07002D
Reference58 articles.
1. The Next Era: Deep Learning in Pharmaceutical Research
2. Can we accelerate medicinal chemistry by augmenting the chemist with Big Data and artificial intelligence?
3. ADMET Evaluation in Drug Discovery. 18. Reliable Prediction of Chemical-Induced Urinary Tract Toxicity by Boosting Machine Learning Approaches
4. Comparison of Deep Learning With Multiple Machine Learning Methods and Metrics Using Diverse Drug Discovery Data Sets
5. QSAR model for blood-brain barrier permeation
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