The IUPAC International Chemical Identifier (InChI) provides a method to generate a unique text descriptor of molecular structures. Building on this work, we report a process to generate a unique text descriptor for reactions, RInChI. By carefully selecting the information that is included and by ordering the data carefully, different scientists studying the same reaction should produce the sam...

A data set of 412 olfactory compounds, divided into animal, camphoraceous, ethereal and fatty olfaction classes, was submitted to an analysis by a Fuzzy Logic procedure called Adaptive Fuzzy Partition (AFP). This method aims to establish molecular descriptor/chemical activity relationships by dynamically dividing the descriptor space into a set of fuzzily partitioned subspaces. The ability of t...

Alzheimer’s disease (AD) as a complicated and progressive neurodegenerative disorder is the most common form of dementia and memory loss. On account of the multifactorial etiology of AD, the multi-target-directed ligand (MTDL) approach is a promising method in searching new drug candidates for this disease. Here, in this paper more than 500 tacrine-coumarin hybrids have been designed and drug-l...

Abstract Antipsychotic drugs are commonly prescribed for different mental disorders and can be classified into two main groups: the first which contain originally developed antipsychotics of generation or typical other group with newly atypical second generation. In this study, eleven antipsychotic (chlorpromazine, flupentixol, haloperidol, zuclopenthixol, aripiprazole, clozapine, olanzapine, q...

The search of molecular structures inside a large database of chemical compounds is a critical step for many computer programs used in several domains of chemistry. During the last years, the size of many chemical databases has dramatically increased, hence in the meantime, search engines needed to be more and more powerful. The speed and the efficiency of screening processes of the chemical co...

in order to study the morphological, phenological and yield characteristics of 70 desi chickpea genotypes, a trial was conducted on 2007 in research farm of agriculture faculty of ferdowsi university of mashhad. in this study, 70 desi chickpea genotypes from ferdowsi university of mashhad seed bank, were planted in plots without replication including one to four planting rows at maximum length ...

a common method to determine the order of minimal realization of a continuous linear time invariant descriptor system is to decompose it into slow and fast subsystems using the weierstrass canonical form. the weierstrass decomposition should be avoided because it is generally an ill-conditioned problem that requires many complex calculations especially for high-dimensional systems. the present ...

BACKGROUND While a large body of work exists on comparing and benchmarking descriptors of molecular structures, a similar comparison of protein descriptor sets is lacking. Hence, in the current work a total of 13 amino acid descriptor sets have been benchmarked with respect to their ability of establishing bioactivity models. The descriptor sets included in the study are Z-scales (3 variants), ...

With the continuous improvement of machine learning methods, building interatomic potential (MLP) based on datasets from quantum mechanics calculations has become an effective technical approach to improving accuracy classical molecular dynamics simulation. The Spectral Neighbor Analysis Potential (SNAP) is one most commonly used potentials. It uses bispectrum encode local environment each atom...

Diuretic activity [ p(1/C)] of benzene sulfonamides was modeled using 13 C NMR chemical shift ( as a molecular descriptor. The regression analyses were carried out using regular as well as Ridge multiple regression analyses. Application of variety of statistics namely ( statistics, Ridge regression and parameter derived there were used for modeling the diuretic activity. Results have shown that...