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...
International journal of bioinformatics research and applications
Jan 1, 2015
Structure prediction of proteins is considered a limiting step and determining factor in drug development and in the introduction of new therapies. Since the 3D structures of proteins determine their functionalities, prediction of dihedral angles rem...
Methods in molecular biology (Clifton, N.J.)
Jan 1, 2015
Peptides are molecules of varying complexity, with different functions in the organism and with remarkable therapeutic interest. Predicting peptide activity by computational means can help us to understand their mechanism of action and deliver powerf...