Due to its toxicity and persistence, pesticide pollution poses a serious threat to human health and the environment. Imidacloprid or IMD is an archetypal neonicotinoid insecticide commonly used to protect a variety of crops worldwide. The present stu...
We present a small molecule pK prediction tool entirely written in Python. It predicts the macroscopic pK value and is trained on a literature compilation of monoprotic compounds. Different machine learning models were tested and random forest perf...
Journal of computer-aided molecular design
Jan 30, 2020
Water octanol partition coefficient serves as a measure for the lipophilicity of a molecule and is important in the field of drug discovery. A novel method for computational prediction of logarithm of partition coefficient (logP) has been developed u...
Machine learning has been extensively applied in small molecule analysis to predict a wide range of molecular properties and processes including mass spectrometry fragmentation or chromatographic retention time. However, current approaches for retent...
Journal of environmental sciences (China)
Dec 9, 2019
Mesoporous CoO (meso-CoO)-supported Pt (0.53 wt.% Pt/meso-CoO) was synthesized via the KIT-6-templating and polyvinyl alcohol (PVA)-assisted reduction routes. Mesoporous CoO (meso-CoO) was fabricated through in situ reduction of meso-CoO with glycero...
Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association
Nov 16, 2019
This paper aimed to establish the optimal conditions for ultrasound-assisted extraction of polyphenols from domestic garlic (Allium sativum L.) using response surface methodology (RSM) and artificial neural network (ANN) approach. A 4-factor-3-level ...
Journal of chemical information and modeling
Nov 5, 2019
The surface energy of inorganic crystals is important in understanding experimentally relevant surface properties and designing materials for many applications. Predictive methods and data sets exist for surface energies of monometallic crystals. How...
Journal of chemical information and modeling
Sep 26, 2019
Reaction classification has often been considered an important task for many different applications, and has traditionally been accomplished using hand-coded rule-based approaches. However, the availability of large collections of reactions enables d...
Journal of chemical information and modeling
Sep 26, 2019
Profile-quantitative structure-activity relationship (pQSAR) is a massively multitask, two-step machine learning method with unprecedented scope, accuracy, and applicability domain. In step one, a "profile" of conventional single-assay random forest ...
Novel manipulations of the well-established multivariate calibration models namely; partial least square regression (PLSR) and support vector regression (SVR) are introduced in the presented comparative study. Two preprocessing methods comprising fir...