Methods in molecular biology (Clifton, N.J.)
Jan 1, 2019
Machine learning techniques are useful for applications such as electronic nose (e-nose) systems to classify or identify the target odor. In recent years, deep learning is regarded as one of the most powerful machine learning methods. It enables rese...
As deep Variational Auto-Encoder (VAE) frameworks become more widely used for modeling biomolecular simulation data, we emphasize the capability of the VAE architecture to concurrently maximize the time scale of the latent space while inferring a red...
We demonstrate that the chemical-feature model described in our original paper is distinguishable from the nongeneralizable models introduced by Chuang and Keiser. Furthermore, the chemical-feature model significantly outperforms these models in out-...
Machine Learning (ML) models are very useful to predict physicochemical properties of small organic molecules, proteins, proteomes, and complex systems. These methods may be useful to reduce the cost of research in terms of materials resources, time,...
Journal of the Royal Society, Interface
May 1, 2017
We present a novel stringmol-based artificial chemistry system modelled on the universal constructor architecture (UCA) first explored by von Neumann. In a UCA, machines interact with an abstract description of themselves to replicate by copying the ...
The potentiometric method was used to determine the protonation (dissociation) constants for morin, rutin and chrysin and the composition and formation constants of the Pd(II)-flavonoid complexes in the water/methanol/acetonitrile/1,4-dioxane mixture...
A novel mucoadhesive buccal tablet containing flurbiprofen (FLB) and lidocaine HCl (LID) was prepared to relieve dental pain. Tablet formulations (F1-F9) were prepared using variable quantities of mucoadhesive agents, hydroxypropyl methyl cellulose (...
The journal of physical chemistry letters
Jun 18, 2015
Simultaneously accurate and efficient prediction of molecular properties throughout chemical compound space is a critical ingredient toward rational compound design in chemical and pharmaceutical industries. Aiming toward this goal, we develop and ap...
IEEE/ACM transactions on computational biology and bioinformatics
Jan 1, 2015
Predicting residues that participate in protein-protein interactions (PPI) helps to identify, which amino acids are located at the interface. In this paper, we show that the performance of the classical support vector machine (SVM) algorithm can furt...
SAR and QSAR in environmental research
Jan 1, 2015
Histone deacetylases 8 (HDAC8) is an enzyme repressing the transcription of various genes including tumour suppressor gene and has already become a target of human cancer treatment. In an effort to facilitate the discovery of HDAC8 inhibitors, two qu...
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