The receptor-associated protein (RAP) is an inhibitor of endocytic receptors that belong to the lipoprotein receptor gene family. In this study, a computational approach was tried to find the evolutionarily related fold of the RAP proteins. Through t...
Journal of chemical information and modeling
Feb 22, 2018
Fast generation of plausible molecular conformations is central to molecular modeling. This paper presents an approach to conformer generation that makes extensive use of the information available in the Cambridge Structural Database. By using geomet...
Current opinion in structural biology
Feb 21, 2018
Classical molecular dynamics (MD) simulations will be able to reach sampling in the second timescale within five years, producing petabytes of simulation data at current force field accuracy. Notwithstanding this, MD will still be in the regime of lo...
Journal of chemical information and modeling
Feb 15, 2018
To develop a new ensemble learning method and construct highly predictive regression models in chemoinformatics and chemometrics, applicability domains (ADs) are introduced into the ensemble learning process of prediction. When estimating values of a...
Quantitative structure-activity relationships (QSARs) built using machine learning methods, such as artificial neural networks (ANNs) are powerful in prediction of (antioxidant) activity from quantum mechanical (QM) parameters describing the molecula...
Clinical pharmacology and therapeutics
Feb 2, 2018
Deleterious variants in dihydropyrimidine dehydrogenase (DPD, DPYD gene) can be highly predictive of clinical toxicity to the widely prescribed chemotherapeutic 5-fluorouracil (5-FU). However, there are very limited data pertaining to the functional ...
SAR and QSAR in environmental research
Jan 26, 2018
The aim of this study was to propose a QSAR modelling approach based on the combination of simple competitive learning (SCL) networks with radial basis function (RBF) neural networks for predicting the biological activity of chemical compounds. The p...
Journal of chemical information and modeling
Jan 26, 2018
Several definitions of molecular complexity exist to facilitate prioritization of lead compounds, to identify diversity-inducing and complexifying reactions, and to guide retrosynthetic searches. In this work, we focus on synthetic complexity and ref...
SAR and QSAR in environmental research
Jan 18, 2018
In this study, a support vector machine (SVM) based multi-species QSAR (quantitative structure-activity relationship) model was developed for predicting the water-plant cuticular polymer matrix membrane (MX) partition coefficient, K of diverse chemic...
European journal of medicinal chemistry
Dec 28, 2017
Bruton's tyrosine kinase (Btk) is a Tec family kinase with a well-defined role in the B cell receptor (BCR) and Fcγ receptor (FcR) signaling pathways, which makes it a uniquely attractive target for the treatment of autoimmune diseases, such as rheum...