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 …

Integrated approach to structure-based enzymatic drug design: molecular modeling, spectroscopy, and experimental bioactivity

B Honarparvar, T Govender, GEM Maguire… - Chemical …, 2014 - ACS Publications
Analysis of the literature involving computational modeling of diseases and drug design with
the aid of experimental spectroscopic techniques reveals that this specific combination of …

Towards improving decision tree induction by combining split evaluation measures

O Loyola-González, E Ramírez-Sáyago… - Knowledge-Based …, 2023 - Elsevier
Explainability is essential for users to effectively understand, trust, and manage powerful
artificial intelligence solutions. Decision trees are one of the pioneer explanaible artificial …

Data mining and machine learning algorithms using IL28B genotype and biochemical markers best predicted advanced liver fibrosis in chronic hepatitis C

HI Shousha, AH Awad, DA Omran… - Japanese journal of …, 2018 - jstage.jst.go.jp
IL28B single nucleotide polymorphism (rs12979860) is an etiology-independent predictor of
hepatitis C virus (HCV)-related hepatic fibrosis. Data mining is a method of predictive …

Evolutionary design of decision-tree algorithms tailored to microarray gene expression data sets

RC Barros, MP Basgalupp, AA Freitas… - IEEE Transactions …, 2013 - ieeexplore.ieee.org
Decision-tree induction algorithms are widely used in machine learning applications in
which the goal is to extract knowledge from data and present it in a graphically intuitive way …

Clustering molecular dynamics trajectories for optimizing docking experiments

R De Paris, CV Quevedo, DD Ruiz… - Computational …, 2015 - Wiley Online Library
Molecular dynamics simulations of protein receptors have become an attractive tool for
rational drug discovery. However, the high computational cost of employing molecular …

Design, chemical synthesis of 3-(9H-fluoren-9-yl) pyrrolidine-2, 5-dione derivatives and biological activity against enoyl-ACP reductase (InhA) and Mycobacterium …

T Matviiuk, F Rodriguez, N Saffon… - European Journal of …, 2013 - Elsevier
We report here the discovery, synthesis and screening results of a series of 3-(9H-fluoren-9-
yl) pyrrolidine-2, 5-dione derivatives as a novel class of potent inhibitors of Mycobacterium …

Discovering Entities Similarities in Biological Networks Using a Hybrid Immune Algorithm

RA Scollo, AG Spampinato, G Fargetta, V Cutello… - Informatics, 2023 - mdpi.com
Disease phenotypes are generally caused by the failure of gene modules which often have
similar biological roles. Through the study of biological networks, it is possible to identify the …

Effects of environmental parameters on the chestnut gall wasp and its complex of indigenous parasitoids

CP Bonsignore, U Bernardo - The Science of Nature, 2018 - Springer
The chestnut gall wasp (CGW), Dryocosmus kuriphilus, an invasive pest native to China, has
caused severe yield and economic losses to chestnut production in Europe since its arrival …

A framework for bottom-up induction of oblique decision trees

RC Barros, PA Jaskowiak, R Cerri, AC de Carvalho - Neurocomputing, 2014 - Elsevier
Decision-tree induction algorithms are widely used in knowledge discovery and data mining,
specially in scenarios where model comprehensibility is desired. A variation of the traditional …