Journal of chemical information and modeling
Jun 13, 2019
Machine learning enables computers to address problems by learning from data. Deep learning is a type of machine learning that uses a hierarchical recombination of features to extract pertinent information and then learn the patterns represented in t...
International journal of molecular sciences
Jun 8, 2019
Small-molecule compounds that have promising activity against macromolecular targets from occasionally fail when tested in whole-cell phenotypic assays. This outcome can be attributed to many factors, including inadequate physicochemical and pharmac...
International journal of molecular sciences
Jun 6, 2019
Structure-based drug design is becoming an essential tool for faster and more cost-efficient lead discovery relative to the traditional method. Genomic, proteomic, and structural studies have provided hundreds of new targets and opportunities for fut...
In this work, random forest (RF), support vector machine, k-nearest neighbor and C4.5 decision tree, were used to establish classification models for predicting whether an unknown molecule is an inhibitor of human topoisomerase I (Top1) protein. All ...
G protein-coupled receptors (GPCRs) play a key role in many cellular signaling mechanisms, and must select among multiple coupling possibilities in a ligand-specific manner in order to carry out a myriad of functions in diverse cellular contexts. Muc...
In the present era, a major drawback of current anti-cancer drugs is the lack of satisfactory specificity towards tumor cells. Despite the presence of several therapies against cancer, tumor homing peptides are gaining importance as therapeutic agent...
Quantitative structure-activity relationships (QSAR) are introduced to predict acute oral toxicity (AOT), by using the QuBiLS-MAS (acronym for quadratic, bilinear and N-Linear maps based on graph-theoretic electronic-density matrices and atomic weigh...
The performance of quantitative structure-activity relationship (QSAR) models largely depends on the relevance of the selected molecular representation used as input data matrices. This work presents a thorough comparative analysis of two main catego...
Drug-induced rhabdomyolysis (DIR) is a serious adverse reaction and can be fatal. In the present study, we focused on the modeling and understanding of the molecular basis of DIR of small molecule drugs. A series of machine-learning models were devel...
Journal of chemical information and modeling
Apr 2, 2019
It has demonstrated that glycogen synthase kinase 3β (GSK3β) is related to Alzheimer's disease (AD). On the basis of the world largest traditional Chinese medicine (TCM) database, a network-pharmacology-based approach was utilized to investigate TCM ...