Search
Search Results
-
An Optimized Cloud Computing Method for Extracting Molecular Descriptors
Extracting molecular descriptors from chemical compounds is an essential preprocessing phase for develo** accurate classification models....
-
SNARER: new molecular descriptors for SNARE proteins classification
BackgroundSNARE proteins play an important role in different biological functions. This study aims to investigate the contribution of a new class of...
-
Analysis of Fennel Breeding Populations Based on Distinctness, Uniformity, and Stability (DUS) Testing via Morphological Descriptors and DNA Molecular Markers
A bred plant variety is a valuable tool for enhancing crop production and total yield. Recently, our breeding team developed three high seed yielding...
-
Identification of potential FAK inhibitors using mol2vec molecular descriptor-based QSAR, molecular docking, ADMET study, and molecular dynamics simulation
This study aims to identify potential focal adhesion kinase (FAK) inhibitors through an integrated computational approach, combining mol2vec...
-
Development and standardization of key descriptors for agro-morphological characterization in Vigna stipulacea (Lam.) Kuntze.: a potential legume for India
Characterizing germplasm is essential for establishing a solid foundation for successful crop improvement programs. The present study aimed to...
-
Molecular properties of linear amino acids in water
Four linear amino acids of increased separation of the carboxyl and amino groups, namely glycine (aminoacetic acid), β-alanine (3-aminopropanoic...
-
A novel nonlinear time-varying sigmoid transfer function in binary whale optimization algorithm for descriptors selection in drug classification
In computational chemistry, the high-dimensional molecular descriptors contribute to the curse of dimensionality issue. Binary whale optimization...
-
Morpho-agronomic and molecular characterization of snap bean diversity panel
Considering the importance of characterizing germplasm banks for their conservation and use in breeding programs and the commercial and nutritional...
-
A novel barcode system for rapid identification of rice (Oryza sativa L.) varieties using agro-morphological descriptors and molecular markers
Rice varietal identification is a crucial aspect in breeding, seed production and trade in order to protect the interests of the farmers and...
-
Diallel analysis for morphoagronomic descriptors in Physalis angulata L. hybrids
Physalis angulata L. is an American species with edible fruits that stands out for having high nutritional and pharmaceutical value. The species is...
-
Prediction of the effects of small molecules on the gut microbiome using machine learning method integrating with optimal molecular features
BackgroundThe human gut microbiome (HGM), consisting of trillions of microorganisms, is crucial to human health. Adverse drug use is one of the most...
-
Prediction of polyreactive and nonspecific single-chain fragment variables through structural biochemical features and protein language-based descriptors
BackgroundMonoclonal antibodies (mAbs) have been used as therapeutic agents, which must overcome many developability issues after the discovery from...
-
Analysis of genetic divergence in Psidium cattleyanum Sabine accessions based on morphological fruit descriptors
Brazil boasts one of the world’s richest biodiversities, including untapped sources of native species. Psidium cattleyanum Sabine is one of many...
-
Topology-enhanced molecular graph representation for anti-breast cancer drug selection
BackgroundBreast cancer is currently one of the cancers with a higher mortality rate in the world. The biological research on anti-breast cancer...
-
In silico screening of Fyn kinase inhibitors using classification-based QSAR model, molecular docking, molecular dynamics and ADME study
This study aimed to use a computational approach that combined the classification-based QSAR model, molecular docking, ADME studies, and molecular...
-
Indigenous Biosystematics of Enset (Ensete ventricosum [Welw.] Cheesman) in its Center of Origin and Diversity, Southwest Ethiopia: Folk Nomenclature, Classification, and Descriptors
Indigenous Biosystematics of Enset (
Ensete ventricosum [Welw.] Cheesman) in its Center of Origin and Diversity, Southwest Ethiopia: Folk...
-
QSAR modeling without descriptors using graph convolutional neural networks: the case of mutagenicity prediction
Deep neural networks are effective in learning directly from low-level encoded data without the need of feature extraction. This paper shows how QSAR...
-
Genetic diversity dissection and population structure analysis for augmentation of bread wheat (Triticum aestivum L.) germplasm using morpho-molecular markers
For wheat improvement, knowledge of diversity patterns and evolutionary relationships among the germplasm is essential for the sustainable...
-
A novel approach for assessment of antitrypanosomal activity of sesquiterpene lactones through additive and non-additive molecular structure parameters
Human African trypanosomiasis (HAT) or slee** sickness is a protozoan neglected tropical disease, which is the main health worry in more than 20...
-
Identification of natural product as selective PI3Kα inhibitor against NSCLC: multi-ligand pharmacophore modeling, molecular docking, ADME, DFT, and MD simulations
Non-small cell lung cancer (NSCLC) is a widespread and often aggressive form of cancer affecting people worldwide. PIK3CA missense mutations play a...
