Chromosome aberration (CA) is a serious genotoxicity of a compound, leading to carcinogenicity and developmental side effects. In the present manuscript, we developed a QSAR model for CA prediction using artificial intelligence methodologies. The rel...
Computational intelligence and neuroscience
Apr 23, 2022
A method based on a computational intelligence information model is proposed to study the visualization of large data packages. Since the CAIM algorithm only considers the distribution of the largest number of classes in an interval, it offers an opt...
Journal of chemical information and modeling
Apr 14, 2022
Graph neural network (GNN)-based deep learning (DL) models have been widely implemented to predict the experimental aqueous solvation free energy, while its prediction accuracy has reached a plateau partly due to the scarcity of available experimenta...
In recent years, a number of new research papers have emerged on the application of neural networks in affective computing. One of the newest trends observed is the utilization of graph neural networks (GNNs) to recognize emotions. The study presente...
In general, one may have access to a handful of labeled normal and defect datasets. Most unlabeled datasets contain normal samples because the defect samples occurred rarely. Thus, the majority of approaches for anomaly detection are formed as unsupe...
Journal of chemical information and modeling
Apr 5, 2022
The lead optimization phase of drug discovery refines an initial hit molecule for desired properties, especially potency. Synthesis and experimental testing of the small perturbations during this refinement can be quite costly and time-consuming. Rel...
Journal of chemical theory and computation
Mar 11, 2022
Computing accurate reaction rates is a central challenge in computational chemistry and biology because of the high cost of free energy estimation with unbiased molecular dynamics. In this work, a data-driven machine learning algorithm is devised to ...
A multi-attribute group decision-making (MAGDM) method based on intuitionistic fuzzy preference information is proposed for the multi-attribute intuitionistic fuzzy group decision-making problem where the decision-makers weight and attribute weight a...
Molecular dynamics (MD) simulations are widely used to obtain the microscopic properties of atomistic systems when the interatomic potential or the coarse-grained potential is known. In many practical situations, however, it is necessary to predict t...
Journal of chemical theory and computation
Feb 24, 2022
We introduce a Gaussian-accelerated molecular dynamics (GaMD), deep learning (DL), and free energy profiling workflow (GLOW) to predict molecular determinants and map free energy landscapes of biomolecules. All-atom GaMD-enhanced sampling simulations...