Journal of chemical information and modeling
Dec 23, 2019
Convolutional neural network (CNN) is employed to construct generative and prediction models for the design and analysis of non-fullerene acceptors (NFAs) in organic solar cells. It is demonstrated that the dilated causal CNN can be trained as a good...
There is growing interest in estimating quantum observables while circumventing expensive computational overhead for facile in silico materials screening. Machine learning (ML) methods are implemented to perform such calculations in shorter times. He...
The journal of physical chemistry letters
Sep 5, 2019
We propose a simple, but efficient and accurate, machine learning (ML) model for developing a high-dimensional potential energy surface. This so-called embedded atom neural network (EANN) approach is inspired by the well-known empirical embedded atom...
In this paper we used two sets of calculated molecular descriptors to predict blood-brain barrier (BBB) entry of a collection of 415 chemicals. The set of 579 descriptors were calculated by Schrodinger and TopoCluj software. Polly and Triplet softwar...
A high-throughput and innovative setup has been developed to automate the online integration of single drop microextraction (SDME), liquid chromatography (LC) and high-resolution mass spectrometry (QqToF). SDME and LC were online hyphenated for the f...
Small molecule effectors are essential for drug discovery. Specific molecular recognition, reversible binding and dose-dependency are usually key requirements to ensure utility of a novel chemical entity. However, artefactual frequent-hitter and assa...
Prediction of adsorption equilibrium coefficients (K) of organic compounds onto single walled carbon nanotubes (SWNTs) from in silico molecular descriptors is of importance for probing potential applications of SWNTs as well as for evaluating environ...
The metabolism of xenobiotics by humans and other organisms is a complex process involving numerous enzymes that catalyze phase I (functionalization) and phase II (conjugation) reactions. Herein we introduce MetScore, a machine learning model that ca...
The blood-brain barrier (BBB) as a part of absorption protects the central nervous system by separating the brain tissue from the bloodstream. In recent years, BBB permeability has become a critical issue in chemical ADMET prediction, but almost all ...
Journal of chemical information and modeling
Sep 24, 2018
The most recent version of the Cahn-Ingold-Prelog rules for the determination of stereodescriptors as described in Nomenclature of Organic Chemistry: IUPAC Recommendations and Preferred Names 2013 (the "Blue Book"; Favre and Powell. Royal Society of ...