• Quantitative structure-activity relationship models (QSAR models) are regression or classification models used in the chemical and biological sciences and engineering. (wikipedia.org)
  • the QSAR response-variable could be a biological activity of the chemicals. (wikipedia.org)
  • QSAR models first summarize a supposed relationship between chemical structures and biological activity in a data-set of chemicals. (wikipedia.org)
  • Second, QSAR models predict the activities of new chemicals. (wikipedia.org)
  • A QSAR has the form of a mathematical model: Activity = f (physiochemical properties and/or structural properties) + error The error includes model error (bias) and observational variability, that is, the variability in observations even on a correct model. (wikipedia.org)
  • The best multiparametric QSAR model obtained for CA-I inhibitory activity shows good statistical significance (r= 0.9714) and predictability (Q2=0.8921), involving the Electronic descriptors viz. (eurekaselect.com)
  • The 2D-QSAR technique is a drug design approach that utilizes the molecule's overall structural features as a parameter to execute regression analysis on the molecule's physiological activity in order to construct a model that links the chemical structure to the physiological activity. (bionome.in)
  • By enhancing the structural parameters, the 2D structures effectively dictates 2D QSAR (Qualitative Structure Activity Relationship) analysis. (bionome.in)
  • 3D-QSAR refers to the application of force field calculations, necessitates the three-dimensional structure of a given set of small molecules (training set) with known activities. (bionome.in)
  • Activities of drug molecules can be predicted by Quantitative Structure Activity Relationship (QSAR) models, which overcome the disadvantage of high cost and long cycle by employing traditional experimental methods. (1library.org)
  • At the same time, features extracted from structures of drug molecules affected prediction accuracy of QSAR models. (1library.org)
  • Support Vector Machines (SVMs), genetic algorithm, particle swarm optimization are a recent and powerful addition to the family of supervised machine learning techniques and their application to the drug discovery process may be of considerable benefit Modeling of Quantitative Structure Activity Relationship (QSAR) of drug molecules will help to predict the molecular activities, which reduce the cost of traditional experiments, simultaneously improve the efficiency of drug molecular design[1]. (1library.org)
  • Molecular activity is determined by its structure, so structure parameters are extracted by different methods to build QSAR models. (1library.org)
  • Furthermore, In QSAR problems, many parameters are extracted from the molecular structures as features, but some features are redundant and even irrelevant, these features will hurt the generalization performance of learning machines[20]. (1library.org)
  • and R 2 pred= 0.7975, our QSAR model showed an excellent predictive activity with chemical property of the compounds, the results of the docking analysis revealed that most of the compounds show very good relation with the active receptor, with a better docking score of -9.1kcal/mol. (ufv.br)
  • Predictive Quantitative Structure-Activity Relationship (QSAR) modeling has become an essential methodology for rapidly assessing various properties of chemicals. (ncsu.edu)
  • The vast majority of these QSAR models utilize numerical descriptors derived from the two- and/or three-dimensional structures of molecules. (ncsu.edu)
  • Bisphenol analogues inhibit human and rat 17ß-hydroxysteroid dehydrogenase 1: 3D-quantitative structure-activity relationship (3D-QSAR) and in silico docking analysis. (bvsalud.org)
  • This study we screened 17 bisphenols for inhibiting human 17ß-HSD1 in placental microsomes and rat 17ß-HSD1 in ovarian microsomes and determined 3D- quantitative structure-activity relationship ( 3D-QSAR ) and mode of action. (bvsalud.org)
  • The 3D-QSAR models demonstrated that hydrophobic region, hydrophobic aromatic, ring aromatic, and hydrogen bond acceptor are key factors for the inhibition of steroid synthesis activity of 17ß-HSD1. (bvsalud.org)
  • Quantitative structure-activity relationship (QSAR) analysis is a practical approach by which chemical structure is quantitatively correlated with biological activity or chemical reactivity. (eurekaselect.com)
  • To gain insight into the relationship between the molecular structures of compounds and the interaction with ABCG2, we have developed an algorithm that analyzes QSAR to evaluate ABCG2-drug interactions. (eurekaselect.com)
  • Efforts to use computational methods for the prediction of hERG blocking effects have ranged from the use of simple rules based on structural and functional features, through to more complex quantitative structure-activity relationship (QSAR) models [ 12 - 16 ]. (springer.com)
  • Structure Activity Relationship) and QSAR model i.e. (biomedcentral.com)
  • CODESSA™ is an advanced, full featured Quantitative Structure/Activity Relationship (QSAR) program that ties information from AMPAC™ , Gaussian™ , and AIMALL™ to experimental data. (semichem.com)
  • A large non-redundant data set of 2,570 compounds with reported IC 50 values against AChE was obtained from ChEMBL and employed in quantitative structure-activity relationship (QSAR) study so as to gain insights on their origin of bioactivity. (peerj.com)
  • P. EPI (Estimation Program Interface) BIOWIN is a computer program for QSAR calculations (Quantitative Structure Activity Relationship: quantitative mathematical connection between the chemical structure/physicochemical properties of the various substances and their biological and chemical activities). (janusinfo.se)
  • Targeting HIV/HCV Coinfection Using a Machine Learning-Based Multiple Quantitative Structure-Activity Relationships (Multiple QSAR) Method. (cdc.gov)
  • Exploring Quantitative Structure-Activity Relationships (QSARs) of Cyclooxygenase-2 (COX-2) Inhibitors by MLR, PLS and PC-ANN. (alquds.edu)
  • Part of my work is determining how well that process, called Quantitative Structure-Activity Relationships (QSARs), works and if it can be used to supply toxicity data when animal or human data is not available for a chemical," said Jona. (cdc.gov)
  • and relating skin sensitization potential to molecular structure using quantitative structure activity relationships (QSARs). (cdc.gov)
  • Related terms include quantitative structure-property relationships (QSPR) when a chemical property is modeled as the response variable. (wikipedia.org)
  • The focus of this research was to develop quantitative structure permeation relationships (QSPR) for predicting chemical absorption from mixtures through skin using two levels of in vitro porcine skin biological systems. (cdc.gov)
  • GQSAR also considers cross-terms fragment descriptors, which could be helpful in identification of key fragment interactions in determining variation of activity. (wikipedia.org)
  • Similarly, CA-II inhibitory activity also shows good statistical significance (r=0.9644) and predictability (Q2=0.8699) involving aforementioned descriptors. (eurekaselect.com)
  • Four types of molecular descriptors were generated in other to know the relationship that exit between anti-ulcer activity and structural properties of these compounds. (ufv.br)
  • A mathematical relationship between a property (activity) of a chemical and a number of descriptors of the chemical. (cornell.edu)
  • These descriptors are chemical or physical characteristics obtained experimentally or predicted from the structure of the chemical. (cornell.edu)
  • The predictive power of the model was successfully tested externally using a set of six compounds as test set for CA-I inhibitory activity and a set of seven compounds in case of CA-II inhibitory activity with good predictive squared correlation coefficient, r2 pred=0.6016 and 0.7662, respectively. (eurekaselect.com)
  • Shallangwa, G. Insilico Modelling of Quantitative Structure-Activity Relationship of Pgi50 Anticancer Compounds on k-562 Cell Line. (ufv.br)
  • The compounds were authenticated with respect to structure and IUPAC name. (springer.com)
  • While structure-based virtual screening is enabled by ready availability of structural data on which to apply AI algorithms, the complexity of biological systems means that structure and fit of compounds do not indicate a compound's safety and efficacy as a drug. (idtechex.com)
  • Predictive quantitative structure-activity relationship modeling of the antifungal and antibiotic properties of triazolothiadiazine compounds. (usda.gov)
  • Then, ADME parameters, pharmacokinetic properties, drug-like structure, and suitability for medicinal chemistry of these compounds were tried to be explained theoretically by using SwissADME and admetSAR programs. (researchsquare.com)
  • Some examples are quantitative structure-reactivity relationships (QSRRs), quantitative structure-chromatography relationships (QSCRs) and, quantitative structure-toxicity relationships (QSTRs), quantitative structure-electrochemistry relationships (QSERs), and quantitative structure-biodegradability relationships (QSBRs). (wikipedia.org)
  • Oxygen evolution in the presence of each phenol derivative was also measured, and good correlation between peroxidase-like and catalase-like activities of the protein was observed. (uc3m.es)
  • The value of correlation coefficient ( r ) 0.95 shows that there was a good correlation between flavonoid structures and selected properties. (biomedcentral.com)
  • The basic assumption for all molecule-based hypotheses is that similar molecules have similar activities. (wikipedia.org)
  • The SAR paradox refers to the fact that it is not the case that all similar molecules have similar activities. (wikipedia.org)
  • With the fact that number of drug molecules with positive activity is rather fewer than that with negatives, it is important to predict molecular activities considering such an unbalanced situation. (1library.org)
  • Asymmetric bagging can help to improve prediction accuracy of activities of drug molecules, which could be furthermore improved by performing feature selection to select relevant features from the drug. (1library.org)
  • Structure-based virtual screening identifies molecules (ligands) that are predicted to bind to a biological structure (target). (idtechex.com)
  • Then, ADME parameters, pharmacokinetic properties, drug-like structures, and suitability for medicinal chemistry of these molecules were studied theoretically by using SwissADME and admetSAR programs. (researchsquare.com)
  • These findings suggest quantitative considerations for building scientific confidence in NAM-based systemic toxicity predictions. (nih.gov)
  • We have come so far with technology that we actually have computer programs that can help us determine a chemical's toxicity just by knowing its structure. (cdc.gov)
  • A series of 172 molecular structures that block the hERG K + channel were used to develop a classification model where, initially, eight types of PaDEL fingerprints were used for k -nearest neighbor model development. (springer.com)
  • In the analysis, stepwise multiple linear regression was performed using physiochemical parameters as independent variable and CA-I and CA-II inhibitory activity as dependent variable, respectively. (eurekaselect.com)
  • Overview of analysis favours substituents with high electronegativity and less bulk at R and R positions of the parent nucleus, provides a basis to design new Sulfamide derivatives possessing potent and selective carbonic anhydrase-II inhibitory activity. (eurekaselect.com)
  • Subsequently, a thorough analysis of the substructure fingerprint count was conducted to provide informative insights on the inhibitory activity of AChE inhibitors. (peerj.com)
  • In this paper we have represented "Three Dimensional Quantitative Structure Activity Relationship" study to characterize structural features of Sulfamide derivative [RRNSO2NH2] as inhibitors, that are required for selective binding of carbonic anhydrase isozymes (CAI and CAII). (eurekaselect.com)
  • A quantitative structure-activity relationship and molecular docking studies have been made on 30 benzo[d]thiazole series as H + /K + -ATPase inhibitors. (ufv.br)
  • There is a biologically plausible link between the adverse effect and endocrine activity. (env-health.org)
  • Historical background, Nomenclature, Stereochemistry, Structure activity relationship, Chemical degrada- tion classification and important products of the following classes. (amrita.edu)
  • Asymmetric bagging and feature selection was introduced into the problem and Asymmetric Bagging of Support Vector Machines (AB-SVM) was proposed on predicting drug activities to treat unbalanced problem. (1library.org)
  • These models reveal the general interactions that impart asymmetric induction and allow the quantitative transfer of this information to new reaction components. (nature.com)
  • As an example, biological activity can be expressed quantitatively as the concentration of a substance required to give a certain biological response. (wikipedia.org)
  • The catalytic constants and the Hill coefficients were found to be quantitatively correlated with two independent variables: the energy level of the highest-occupied molecular orbital (EHOMO), which describes the intrinsic redox activity of the substrates and the pKa-values, which are related to substrate ionization. (uc3m.es)
  • For this, two experiments were performed: (A) to reconstruct the ligand-receptor complex by performing docking of the ligand in its own crystal structure receptor (defined as self-docking), and (B) to reconstruct the ligand-receptor complex by performing docking of the ligand in a crystal structure receptor that contains other ligand (defined as cross-docking). (mdpi.com)
  • This activity prediction may assist the contribution of certain pharmacophore features encoded by respective fragments toward activity improvement and/or detrimental effects. (wikipedia.org)
  • Numerical experimental results on a data set of molecular activities showed that AB-SVM improved AUC and sensitivity values of molecular activities and SPRAG with feature selection further helps to improve prediction ability. (1library.org)
  • Due to their biological activities and pharmacological properties, they have been the subject of many studies in recent years. (researchsquare.com)
  • Uba, S. Molecular docking and quantitative structure-activity relationship study of anticonvulsant activity of aminobenzothiazole derivatives. (ufv.br)
  • Out of more than hundred plant flavonoids, ten flavonoid structures are presented in this study. (biomedcentral.com)
  • The aim of this study includes the synthesis, theoretical and in vitro studies of thiosemicarbazone derivatives that we think have anticancer activity potential in the literature studies. (researchsquare.com)
  • The physicochemical parameters are to be considered when improving the inhibitory activities of benzo[d]thiazole against the enzyme that cause ulcer (H + /K + -ATPase). (ufv.br)
  • The most recent ICE update includes Tox21 high-throughput screening data curated using analytical chemistry data and assay-specific parameters to eliminate potential artifacts or unreliable activity. (nih.gov)
  • The cytotoxic activities of thiosemicarbazone derivatives ( 3a-y ) were evaluated on C6 glioma and MCF7 breast cancer cell lines at 24 hours, and Imatinib was used as positive control. (researchsquare.com)
  • MOE (Molecular Operating Environment) software was used for computational analysis, provided by chemical computing group Inc. and Chimera software was used for protein structure manipulation. (biomedcentral.com)
  • Dr Blaney has many years of experience in industrial drug discovery research, focusing on structure-based design, high-throughput docking, combinatorial library design, and chemical informatics. (ldorganisation.com)
  • Currently, Dr. Evans focuses his research efforts on developing innovative lipid and biopolymer-based encapsulation systems for delivering, preserving, or promoting the activity of bioactive ingredients. (usda.gov)
  • The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. (acs.org)
  • Structure-Activity Relationships of Spectinamide Antituberculosis Agents: A Dissection of Ribosomal Inhibition and Native Efflux Avoidance Contributions. (stjude.org)
  • Structure-based virtual screening is the leading form of AI in drug discovery being funded today. (idtechex.com)
  • In this report, IDTechEx have focused on the areas of virtual screening and de novo drug discovery as two aspects of drug discovery in which significant activity is occurring. (idtechex.com)
  • Specific applications such as structure-based virtual screening are receiving significant attention, but it is not yet fully clear which aspect of AI in drug discovery will have the most impact in the future. (idtechex.com)
  • Imatinib IC 50 = 11.68) showed more potent cytotoxic activity than Imatinib on C6 cell line. (researchsquare.com)
  • The underlying problem is therefore how to define a small difference on a molecular level, since each kind of activity, e.g. reaction ability, biotransformation ability, solubility, target activity, and so on, might depend on another difference. (wikipedia.org)
  • The mathematical expression, if carefully validated, can then be used to predict the modeled response of other chemical structures. (wikipedia.org)
  • A consensus model constructed using Extended-CDK, PubChem and Substructure count fingerprint-based models was found to be a robust predictor of hERG activity. (springer.com)
  • or consuming fish from the water, and water-related recreation activities, will represent a plausible upper-bound risk of contracting cancer of one in 100,000 using the exposure assumptions specified in the Methodologies for the Development of Human Health Criteria and Values in appendix C of this part. (cornell.edu)
  • or consuming fish from the water, and water-related recreation activities using the Methodologies for the Development of Human Health criteria and Values in appendix C of this part. (cornell.edu)
  • Predicting skin permeability from complex chemical mixtures: dependency of quantitative structure permeation relationships on biology of skin model used. (cdc.gov)
  • Fast screening speed, good versatility (not limited by target structure). (bionome.in)
  • The goal of the human health criteria for the Great Lakes System is the protection of humans from unacceptable exposure to toxicants via consumption of contaminated fish and drinking water and from ingesting water as a result of participation in water-oriented recreational activities. (cornell.edu)