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ConKeD: multiview contrastive descriptor learning for keypoint-based retinal image registration
AbstractRetinal image registration is of utmost importance due to its wide applications in medical practice. In this context, we propose ConKeD, a...
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Development of new descriptor for melanoma detection on dermoscopic images
Early detection of melanoma has critical importance for the success of the treatment. However, a successful early diagnosis is only possible with the...
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2D-quantitative structure–activity relationships model using PLS method for anti-malarial activities of anti-haemozoin compounds
BackgroundEmergence of cross-resistance to current anti-malarial drugs has led to an urgent need for identification of potential compounds with novel...
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Predicting Glass-Forming Ability of Pharmaceutical Compounds by Using Machine Learning Technologies
Low aqueous solubility is a common and serious challenge for most drug substances not only in development but also in the market, and it may cause...
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Prediction model for milk transfer of drugs by primarily evaluating the area under the curve using QSAR/QSPR
PurposeInformation on milk transferability of drugs is important for patients who wish to breastfeed. The purpose of this study is to develop a...
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A discriminative shape-texture convolutional neural network for early diagnosis of knee osteoarthritis from X-ray images
Knee Osteoarthritis (OA) is one of the most common causes of physical disability worldwide associated with a significant personal and socioeconomic...
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Exploring the potential of 2-arylbenzimidazole scaffolds as novel α-amylase inhibitors: QSAR, molecular docking, simulation and pharmacokinetic studies
Previous studies have shown that 2-arylbenzimidazole derivatives have a strong anti-diabetic effect. To further explore this potential, we develop...
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The rat acute oral toxicity of trifluoromethyl compounds (TFMs): a computational toxicology study combining the 2D-QSTR, read-across and consensus modeling methods
All areas of the modern society are affected by fluorine chemistry. In particular, fluorine plays an important role in medical, pharmaceutical and...
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Tree based models for classification of membrane and secreted proteins in heart
Computational differentiation of membrane and secreted proteins is one of the challenging and interesting topics in bioinformatics. It is a laborious...
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Discovery of new oxadiazolo pyridine derivatives as potent ghrelin O-acyltransferase inhibitors using molecular modeling techniques
Diabesity is a major global health concern, and ghrelin O-acyltransferase (GOAT) acts as an important target for the development of new inhibitors of...
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High-precision map** reveals the structure of odor coding in the human brain
Odor perception is inherently subjective. Previous work has shown that odorous molecules evoke distributed activity patterns in olfactory cortices,...
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Neural Network Models for Predicting Solubility and Metabolism Class of Drugs in the Biopharmaceutics Drug Disposition Classification System (BDDCS)
Background and ObjectiveThe biopharmaceutics drug disposition classification system (BDDCS) categorizes drugs into four classes on the basis of their...
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Prediction of cytochrome P450-mediated bioactivation using machine learning models and in vitro validation
Cytochrome P450 (P450)-mediated bioactivation, which can lead to the hepatotoxicity through the formation of reactive metabolites (RMs), has been...
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Chemoinformatics Study of Benzodiazepine-1, 2, 3-triazole Derivatives Targeting Butyrylcholinesterase
This study aims to assess the potential bioactivity of newly designed benzodiazepine-1,2,3-triazole derivatives using in-silico methodologies, with a...
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Applicability Domain Characterization for Machine Learning QSAR Models
Quantitative structure–activity relationship (QSAR) models serve as important tools for chemical hazard assessment. Recent decades witnessed an...
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Modeling the Transport of Human Rotavirus and Norovirus in Standardized and in Natural Soil Matrix-Water Systems
We modeled Group A Rotavirus (RVA) and Norovirus genogroup II (GII NoV) transport experiments in standardized (crystal quartz sand and deionized...
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A statistical shape modeling approach for predicting subject-specific human skull from head surface
Human skull is an important body structure for jaw movement and facial mimic simulations. Surface head can be reconstructed using 3D scanners in a...
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Development of a 2D-QSAR Model for Tissue-to-Plasma Partition Coefficient Value with High Accuracy Using Machine Learning Method, Minimum Required Experimental Values, and Physicochemical Descriptors
BackgroundThe demand for physiologically based pharmacokinetic (PBPK) model is increasing currently. New drug application (NDA) of many compounds is...
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Comparison of two-dimensional synthesized mammograms versus original digital mammograms: a quantitative assessment
This study objectively evaluates the similarity between standard full-field digital mammograms and two-dimensional synthesized digital mammograms...
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Hansch-Type QSAR Models for the Rational Design of MAO Inhibitors: Basic Principles and Methodology
Hansch-type regression analysis enables the derivation of quantitative structure-activity relationship (QSAR) equations correlating bioactivity data...