Big data and artificial intelligence (AI) methodologies for computer-aided drug design (CADD)
JW Lee, MA Maria-Solano, TNL Vu… - Biochemical Society …, 2022 - portlandpress.com
There have been numerous advances in the development of computational and statistical
methods and applications of big data and artificial intelligence (AI) techniques for computer …
methods and applications of big data and artificial intelligence (AI) techniques for computer …
Data mining and machine learning models for predicting drug likeness and their disease or organ category
Data mining approaches can uncover underlying patterns in chemical and pharmacological
property space decisive for drug discovery and development. Two of the most common …
property space decisive for drug discovery and development. Two of the most common …
Using filters in virtual screening: A comprehensive guide to minimize errors and maximize efficiency
Virtual screening (VS) is increasingly becoming key in our search for novel drugs against
emerging therapeutic targets. Accordingly, this book chapter provides a brief description on …
emerging therapeutic targets. Accordingly, this book chapter provides a brief description on …
Materials informatics: statistical modeling in material science
Material informatics is engaged with the application of informatic principles to materials
science in order to assist in the discovery and development of new materials. Central to the …
science in order to assist in the discovery and development of new materials. Central to the …
A comparison between 2D and 3D descriptors in QSAR modeling based on bio‐active conformations
QSAR models are widely and successfully used in many research areas. The success of
such models highly depends on molecular descriptors typically classified as 1D, 2D, 3D, or …
such models highly depends on molecular descriptors typically classified as 1D, 2D, 3D, or …
Data Mining and Machine Learning Tools for Combinatorial Material Science of All‐Oxide Photovoltaic Cells
Growth in energy demands, coupled with the need for clean energy, are likely to make solar
cells an important part of future energy resources. In particular, cells entirely made of metal …
cells an important part of future energy resources. In particular, cells entirely made of metal …
Microencapsulation of fish oil–determination of optimal wall material and encapsulation methodology
For the first time, we present a meta-analysis of experimental and literature data to
determine which microencapsulation methodology, and which wall material are best suited …
determine which microencapsulation methodology, and which wall material are best suited …
RANdom SAmple Consensus (RANSAC) algorithm for material-informatics: application to photovoltaic solar cells
An important aspect of chemoinformatics and material-informatics is the usage of machine
learning algorithms to build Quantitative Structure Activity Relationship (QSAR) models. The …
learning algorithms to build Quantitative Structure Activity Relationship (QSAR) models. The …
Compound Classification and Consideration of Correlation with Chemical Descriptors from Articles on Antioxidant Capacity Using Natural Language Processing
Y Matsumoto, H Gotoh - Journal of Chemical Information and …, 2023 - ACS Publications
In recent times, there has been a substantial increase in the number of articles focusing on
antioxidants. However, the development of a comprehensive estimator for antioxidant …
antioxidants. However, the development of a comprehensive estimator for antioxidant …
Drowning in diversity? A systematic way of clustering and selecting a representative set of new psychoactive substances
New psychoactive substances (NPS) can be generally described as a set of compounds that
have been designed to mimic the effects of illegal recreational drugs, but are not subject to …
have been designed to mimic the effects of illegal recreational drugs, but are not subject to …