BACKGROUND: Predicting of chemical compounds is one of the fundamental tasks in bioinformatics and chemoinformatics, because it contributes to various applications in metabolic engineering and drug discovery. The recent rapid growth of the amount of ...
Artificial intelligence and machine learning have demonstrated their potential role in predictive chemistry and synthetic planning of small molecules; there are at least a few reports of companies employing synthetic planning into their overall appr...
A great variety of computational approaches support drug design processes, helping in selection of new potentially active compounds, and optimization of their physicochemical and ADMET properties. Machine learning is a group of methods that are able ...
IEEE journal of biomedical and health informatics
Feb 28, 2020
Research on quantitative structure-activity relationships (QSAR) provides an effective approach to determine new hits and promising lead compounds during drug discovery. In the past decades, various works have gained good performance for QSAR with th...
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 ...
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