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Chemical basis of interactions between engineered nanoparticles and biological systemsComprehensive characterization of the Published Kinase Inhibitor SetQSAR modeling: where have you been? Where are you going to?Quantitative nanostructure-activity relationship modelingPredicting chemically-induced skin reactions. Part I: QSAR models of skin sensitization and their application to identify potentially hazardous compounds11th German Conference on Chemoinformatics (GCC 2015) : Fulda, Germany. 8-10 November 2015.Trust, but verify: on the importance of chemical structure curation in cheminformatics and QSAR modeling researchComputer-aided design of carbon nanotubes with the desired bioactivity and safety profilesCERAPP: Collaborative Estrogen Receptor Activity Prediction ProjectData set modelability by QSARHTS navigator: freely accessible cheminformatics software for analyzing high-throughput screening data.Predicting drug-induced hepatotoxicity using QSAR and toxicogenomics approaches."In silico" design of new uranyl extractants based on phosphoryl-containing podands: QSPR studies, generation and screening of virtual combinatorial library, and experimental tests.Trust, but Verify II: A Practical Guide to Chemogenomics Data Curation.Modeling liver-related adverse effects of drugs using knearest neighbor quantitative structure-activity relationship method.Clozapine-induced agranulocytosis is associated with rare HLA-DQB1 and HLA-B alleles.Short communication: cheminformatics analysis to identify predictors of antiviral drug penetration into the female genital tractTuning HERG out: antitarget QSAR models for drug developmentPredicting chemically-induced skin reactions. Part II: QSAR models of skin permeability and the relationships between skin permeability and skin sensitizationExpanding the scope of drug repurposing in pediatrics: the Children's Pharmacy Collaborative.Drug Side Effect Profiles as Molecular Descriptors for Predictive Modeling of Target Bioactivity.Pred-hERG: A Novel web-Accessible Computational Tool for Predicting Cardiac Toxicity.Exploring quantitative nanostructure-activity relationships (QNAR) modeling as a tool for predicting biological effects of manufactured nanoparticles.Cheminformatics analysis of assertions mined from literature that describe drug-induced liver injury in different species.Characterizing the Chemical Space of ERK2 Kinase Inhibitors Using Descriptors Computed from Molecular Dynamics Trajectories.Cheminformatics Modeling of Amine Solutions for Assessing their CO2 Absorption Properties.Using Graph Indices for the Analysis and Comparison of Chemical Datasets.QSAR Modeling and Prediction of Drug-Drug Interactions.Discovery of novel antimalarial compounds enabled by QSAR-based virtual screening.Human intestinal transporter database: QSAR modeling and virtual profiling of drug uptake, efflux and interactionsCheminformatics-aided pharmacovigilance: application to Stevens-Johnson Syndrome.Weaver's historic accessible collection of synthetic dyes: a cheminformatics analysis.Alarms about structural alerts.Adverse drug reactions triggered by the common HLA-B*57:01 variant: a molecular docking study.Combinatorial QSAR modeling of chemical toxicants tested against Tetrahymena pyriformis.Predicting binding affinity of CSAR ligands using both structure-based and ligand-based approaches.Integrative chemical-biological read-across approach for chemical hazard classification.Critical assessment of QSAR models of environmental toxicity against Tetrahymena pyriformis: focusing on applicability domain and overfitting by variable selection.Curation of chemogenomics data.Fishing out the signal in polypharmacological high-throughput screening data using novel navigator cheminformatics software.
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