Design and development of novel focal adhesion kinase (FAK) inhibitors using Monte Carlo method with index of ideality of correlation to validate QSAR
来源期刊:SAR and QSAR in Environmental ResearchDOI:10.1080/1062936X.2018.1564067
In silico design of diacylglycerol acyltransferase-1 (DGAT1) inhibitors based on SMILES descriptors using Monte-Carlo method
来源期刊:SAR and QSAR in Environmental ResearchDOI:10.1080/1062936X.2019.1629998
Development of classification models for predicting chronic toxicity of chemicals to Daphnia magna and Pseudokirchneriella subcapitata
来源期刊:SAR and QSAR in Environmental ResearchDOI:10.1080/1062936X.2018.1545694
Ecotoxicological QSAR modelling of organic chemicals against Pseudokirchneriella subcapitata using consensus predictions approach
来源期刊:SAR and QSAR in Environmental ResearchDOI:10.1080/1062936X.2019.1648315
Idealization of correlations between optimal simplified molecular input-line entry system-based descriptors and skin sensitization
来源期刊:SAR and QSAR in Environmental ResearchDOI:10.1080/1062936X.2019.1615547
Prediction of apoptosis protein subcellular localization via heterogeneous features and hierarchical extreme learning machine
来源期刊:SAR and QSAR in Environmental ResearchDOI:10.1080/1062936X.2019.1576222
Molecular modelling studies on adamantane-based Ebola virus GP-1 inhibitors using docking, pharmacophore and 3D-QSAR
来源期刊:SAR and QSAR in Environmental ResearchDOI:10.1080/1062936X.2019.1573377
Insight into structural features of phenyltetrazole derivatives as ABCG2 inhibitors for the treatment of multidrug resistance in cancer
来源期刊:SAR and QSAR in Environmental ResearchDOI:10.1080/1062936X.2019.1615545
Could deep learning in neural networks improve the QSAR models?
来源期刊:SAR and QSAR in Environmental ResearchDOI:10.1080/1062936X.2019.1650827
Prediction of the binding affinity of aptamers against the influenza virus
来源期刊:SAR and QSAR in Environmental ResearchDOI:10.1080/1062936X.2018.1558416
QSPR models for bioconcentration factor (BCF): are they able to predict data of industrial interest?
来源期刊:SAR and QSAR in Environmental ResearchDOI:10.1080/1062936X.2019.1626278
Application of Interspecies Correlation Estimation (ICE) models and QSAR in estimating species sensitivity to pesticides
来源期刊:SAR and QSAR in Environmental ResearchDOI:10.1080/1062936X.2019.1686716
Consensus models to predict oral rat acute toxicity and validation on a dataset coming from the industrial context
来源期刊:SAR and QSAR in Environmental ResearchDOI:10.1080/1062936X.2019.1672089
An ensemble method for multi-type Gram-negative bacterial secreted protein prediction by integrating different PSSM-based features
来源期刊:SAR and QSAR in Environmental ResearchDOI:10.1080/1062936X.2019.1573438
Modelling of ready biodegradability based on combined public and industrial data sources
来源期刊:SAR and QSAR in Environmental ResearchDOI:10.1080/1062936X.2019.1697360
Conformal prediction of HDAC inhibitors
来源期刊:SAR and QSAR in Environmental ResearchDOI:10.1080/1062936X.2019.1591503
Filter feature selectors in the development of binary QSAR models
来源期刊:SAR and QSAR in Environmental ResearchDOI:10.1080/1062936X.2019.1588160
A simple approach for assessment of toxicity of nitroaromatic compounds without using complex descriptors and computer codes
来源期刊:SAR and QSAR in Environmental ResearchDOI:10.1080/1062936X.2019.1595135
Modelling peak exposure of pesticides in terrestrial and aquatic ecosystems: importance of dissolved organic carbon and vertical particle movement in soil
来源期刊:SAR and QSAR in Environmental ResearchDOI:10.1080/1062936X.2019.1686715
Could we expect new praziquantel derivatives? A meta pharmacometrics/pharmacoinformatics analysis of all antischistosomal praziquantel derivatives found in the literature
来源期刊:SAR and QSAR in Environmental ResearchDOI:10.1080/1062936X.2019.1607898
Molecular mechanism of inhibitor bindings to bromodomain-containing protein 9 explored based on molecular dynamics simulations and calculations of binding free energies
来源期刊:SAR and QSAR in Environmental ResearchDOI:10.1080/1062936X.2019.1701075
Development and rigorous validation of antimalarial predictive models using machine learning approaches
来源期刊:SAR and QSAR in Environmental ResearchDOI:10.1080/1062936X.2019.1635526
A QSAR model for predicting antidiabetic activity of dipeptidyl peptidase-IV inhibitors by enhanced binary gravitational search algorithm
来源期刊:SAR and QSAR in Environmental ResearchDOI:10.1080/1062936X.2019.1607899
Design of new CD38 inhibitors based on CoMFA modelling and molecular docking analysis of 4‑amino-8-quinoline carboxamides and 2,4-diamino-8-quinazoline carboxamides
来源期刊:SAR and QSAR in Environmental ResearchDOI:10.1080/1062936X.2018.1545695
iDHS-DMCAC: identifying DNase I hypersensitive sites with balanced dinucleotide-based detrending moving-average cross-correlation coefficient
来源期刊:SAR and QSAR in Environmental ResearchDOI:10.1080/1062936X.2019.1615546
QSPR studies on water solubility, octanol-water partition coefficient and vapour pressure of pesticides
来源期刊:SAR and QSAR in Environmental ResearchDOI:10.1080/1062936X.2019.1699602
Quantum-mechanical LSERs for the concentration-dependent adsorption of aromatic organic compounds by activated carbon: Applications and comparison with carbon nanotubes
来源期刊:SAR and QSAR in Environmental ResearchDOI:10.1080/1062936X.2019.1566173
In silico study directed towards identification of the key structural features of GyrB inhibitors targeting MTB DNA gyrase: HQSAR, CoMSIA and molecular dynamics simulations
来源期刊:SAR and QSAR in Environmental ResearchDOI:10.1080/1062936X.2019.1658218
QSAR and molecular docking studies of lethal factor protease inhibitors against Bacillus anthracis
来源期刊:SAR and QSAR in Environmental ResearchDOI:10.1080/1062936X.2019.1658219
A robust model for estimating thermal conductivity of liquid alkyl halides
来源期刊:SAR and QSAR in Environmental ResearchDOI:10.1080/1062936X.2019.1695225
Externally predictive quantum-mechanical models for the adsorption of aromatic organic compounds by graphene-oxide nanomaterials
来源期刊:SAR and QSAR in Environmental ResearchDOI:10.1080/1062936X.2019.1666164
Supercomputer docking with a large number of degrees of freedom
来源期刊:SAR and QSAR in Environmental ResearchDOI:10.1080/1062936X.2019.1659412
Drug-drug interaction prediction using PASS
来源期刊:SAR and QSAR in Environmental ResearchDOI:10.1080/1062936X.2019.1653966
Consensus QSPR modelling for the prediction of cellular response and fibrinogen adsorption to the surface of polymeric biomaterials
来源期刊:SAR and QSAR in Environmental ResearchDOI:10.1080/1062936X.2019.1607549
PASS-based prediction of metabolites detection in biological systems
来源期刊:SAR and QSAR in Environmental ResearchDOI:10.1080/1062936X.2019.1665099
Peramivir binding affinity with influenza A neuraminidase and research on its mutations using an induced-fit docking approach
来源期刊:SAR and QSAR in Environmental ResearchDOI:10.1080/1062936X.2019.1679248
QSPR modelling of the soil sorption coefficient from training sets of different sizes
来源期刊:SAR and QSAR in Environmental ResearchDOI:10.1080/1062936X.2019.1586759
13C NMR chemical shift prediction of diverse chemical compounds
来源期刊:SAR and QSAR in Environmental ResearchDOI:10.1080/1062936X.2019.1619621
Structure based designing of benzimidazole/benzoxazole derivatives as anti-leishmanial agents
来源期刊:SAR and QSAR in Environmental ResearchDOI:10.1080/1062936X.2019.1684357
Toxicity profiling and prioritization of plant-derived antimalarial agents
来源期刊:SAR and QSAR in Environmental ResearchDOI:10.1080/1062936X.2019.1665844
Rivality index neighbourhood algorithm with density and distances weighted schemes for the building of robust QSAR classification models with high reliable applicability domain
来源期刊:SAR and QSAR in Environmental ResearchDOI:10.1080/1062936X.2019.1644666
Development of QSAAR and QAAR models for predicting fish early-life stage toxicity with a focus on industrial chemicals
来源期刊:SAR and QSAR in Environmental ResearchDOI:10.1080/1062936X.2019.1669707
Fraction Lipophilicity Index (FLI). A drug-like metric for orally administered ionizable drugs
来源期刊:SAR and QSAR in Environmental ResearchDOI:10.1080/1062936X.2019.1653363
Improving (Q)SAR predictions by examining bias in the selection of compounds for experimental testing
来源期刊:SAR and QSAR in Environmental ResearchDOI:10.1080/1062936X.2019.1665580
In silico evaluation of pesticides as potential modulators of human DNA methyltransferases
来源期刊:SAR and QSAR in Environmental ResearchDOI:10.1080/1062936X.2019.1666165
Short peptide with an inhibitory activity on the NMDA/Gly-induced currents
来源期刊:SAR and QSAR in Environmental ResearchDOI:10.1080/1062936X.2019.1653965
Structural and molecular modelling studies of antimelanogenic piper-amide TRPM1 antagonists
来源期刊:SAR and QSAR in Environmental ResearchDOI:10.1080/1062936X.2019.1574894
Molecular docking, design, synthesis and biological evaluation of novel 2,3-aryl-thiazolidin-4-ones as potent NNRTIs
来源期刊:SAR and QSAR in Environmental ResearchDOI:10.1080/1062936X.2019.1653364
In silico prediction of dermal absorption of pesticides – an evaluation of selected models against results from in vitro testing
来源期刊:SAR and QSAR in Environmental ResearchDOI:10.1080/1062936X.2019.1644533
Development of a read-across workflow for skin irritation and corrosion predictions
来源期刊:SAR and QSAR in Environmental ResearchDOI:10.1080/1062936X.2019.1595136