Bioorganic & medicinal chemistry letters
Aug 27, 2018
Quantitative structure-activity relationship (QSAR) analysis uses structural, quantum chemical, and physicochemical features calculated from molecular geometry as explanatory variables predicting physiological activity. Recently, deep learning based ...
Designing a new drug is a lengthy and expensive process. As the space of potential molecules is very large ( Polishchuk , P. G. ; Madzhidov , T. I. ; Varnek , A. Estimation of the size of drug-like chemical space based on GDB-17 data . J. Comput.-Aid...
Estrogen receptor α (ERα) plays a significant role in occurrence of breast cancer and may cause various adverse side-effects when ERα is an off-target protein. A theoretical model was derived to predict the binding affinity of ERα using the pharmacop...
We have devised and implemented a novel computational strategy for de novo design of molecules with desired properties termed ReLeaSE (Reinforcement Learning for Structural Evolution). On the basis of deep and reinforcement learning (RL) approaches, ...
P-glycoprotein (P-gp), a membrane-bound transporter, can eliminate xenobiotics by transporting them out of the cells or blood⁻brain barrier (BBB) at the expense of ATP hydrolysis. Thus, P-gp mediated efflux plays a pivotal role in altering the absorp...
This work describes the integration of several data mining and machine learning tools for researching Photovoltaic (PV) solar cells libraries into a unified workflow embedded within a GUI-supported Decision Support System (DSS), named PV Analyzer. Th...
In silico models are presented for modeling and predicting thyroid hormone receptor (TR) agonists and antagonists. A data set consisting of 258 compounds is used in the present work. The C4.5, random forest (RF) and support vector machine (SVM) stati...
Bioorganic & medicinal chemistry letters
Jun 28, 2018
In recent decades, artificial intelligence and machine learning have played a significant role in increasing the efficiency of processes across a wide spectrum of industries. When it comes to the pharmaceutical and biotechnology sectors, numerous too...