Determining Chemical Reactivity Driving Biological Activity from SMILES Transformations: The Bonding Mechanism of Anti-HIV Pyrimidines

Variational principles for mechanistic quantitative structure–activity relationship (QSAR) studies: application on uracil derivatives’ anti-HIV action

(2013) Mihai V. Putz et al.   STRUCTURAL CHEMISTRY

Prediction of dose-hepatotoxic response in humans based on toxicokinetic/toxicodynamic modeling with or without in vivo data: A case study with acetaminophen

(2013) Alexandre R.R. Péry et al.   TOXICOLOGY LETTERS

A Multi-Scale Modeling Framework for Individualized, Spatiotemporal Prediction of Drug Effects and Toxicological Risk

(2013) Juan G. Diaz Ochoa et al.   Frontiers in Pharmacology

Novel therapeutic strategies targeting HIV integrase

(2012) Peter K Quashie et al.   BMC Medicine

ON QUANTITATIVE STRUCTURE–TOXICITY RELATIONSHIPS (QSTR) USING HIGH CHEMICAL DIVERSITY MOLECULES GROUP

(2012) LASZLO TARKO et al.   JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY

Screening of chemicals for human bioaccumulative potential with a physiologically based toxicokinetic model

(2011) Arnaud Tonnelier et al.   ARCHIVES OF TOXICOLOGY

Residual-QSAR. Implications for genotoxic carcinogenesis

(2011) Mihai V Putz   Chemistry Central Journal

Introducing Catastrophe-QSAR. Application on Modeling Molecular Mechanisms of Pyridinone Derivative-Type HIV Non-Nucleoside Reverse Transcriptase Inhibitors

(2011) Mihai V. Putz et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Predicting toxicity of nanoparticles

(2011) Enrico Burello et al.   Nature Nanotechnology

Use of computational tools in the field of food safety

(2011) Elena Lo Piparo et al.   REGULATORY TOXICOLOGY AND PHARMACOLOGY

Investigating the influence of data splitting on the predictive ability of QSAR/QSPR models

(2011) Tomasz Puzyn et al.   STRUCTURAL CHEMISTRY

QSAR modeling of nanomaterials

(2011) Enrico Burello et al.   Wiley Interdisciplinary Reviews-Nanomedicine and Nanobiotechnology

Computational toxicology at the European Commission's Joint Research Centre

(2010) Aleksandra Mostrag-Szlichtyng et al.   Expert Opinion on Drug Metabolism & Toxicology

SPECTRAL VS. STATISTIC APPROACH OF STRUCTURE–ACTIVITY RELATIONSHIP. APPLICATION ON ECOTOXICITY OF ALIPHATIC AMINES

(2010) MIHAI V. PUTZ et al.   JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY

A theoretical framework for predicting the oxidative stress potential of oxide nanoparticles

(2010) Enrico Burello et al.   Nanotoxicology

Prediction of acute toxicity to mice by the Arithmetic Mean Toxicity (AMT) modelling approach

(2010) O.A. Raevsky et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

New pyridazine derivatives: Synthesis, chemistry and biological activity

(2009) Roxana M. Butnariu et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Quantum-SAR Extension of the Spectral-SAR Algorithm. Application to Polyphenolic Anticancer Bioactivity

(2009) Mihai Putz et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Twenty-Six Years of Anti-HIV Drug Discovery: Where Do We Stand and Where Do We Go?

(2009) Youcef Mehellou et al.   JOURNAL OF MEDICINAL CHEMISTRY

Spiroheterocyclic compounds: old stories with new outcomes

(2009) Costel C. Moldoveanu et al.   TETRAHEDRON LETTERS

Synthesis and evaluation of novel chloropyridazine derivatives as potent human rhinovirus (HRV) capsid-binding inhibitors

(2008) Shi-Yong Fan et al.   BIOORGANIC & MEDICINAL CHEMISTRY

The structural biology of HIV assembly

(2008) Barbie K Ganser-Pornillos et al.   CURRENT OPINION IN STRUCTURAL BIOLOGY

Diazinium salts with dihydroxyacetophenone skeleton: Syntheses and antimicrobial activity

(2008) Ana Maria Balan et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Anti-HIV drugs: 25 compounds approved within 25 years after the discovery of HIV

(2008) Erik De Clercq   INTERNATIONAL JOURNAL OF ANTIMICROBIAL AGENTS

Electronegativity: Quantum observable

(2008) Mihai V. Putz   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Modeling the structure-property relationships of nanoneedles: A journey toward nanomedicine

(2008) Albert Poater et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Chemical action and chemical bonding

(2008) Mihai V. Putz   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Mechanism of Antiviral Drug Resistance of Vaccinia Virus: Identification of Residues in the Viral DNA Polymerase Conferring Differential Resistance to Antipoxvirus Drugs

(2008) D. B. Gammon et al.   JOURNAL OF VIROLOGY

Joint effects of nutrients and contaminants on the dynamics of a food chain in marine ecosystems

(2008) Flora S. Bacelar et al.   MATHEMATICAL BIOSCIENCES

Toxmatch—A chemical classification and activity prediction tool based on similarity measures

(2008) Ana Gallegos-Saliner et al.   REGULATORY TOXICOLOGY AND PHARMACOLOGY

Mode of action-based classification and prediction of activity of uncouplers for the screening of chemical inventories

(2008) S. Spycher et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Toxmatch–a new software tool to aid in the development and evaluation of chemically similar groups

(2008) G. Patlewicz et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

An evaluation of the implementation of the Cramer classification scheme in the Toxtree software

(2008) G. Patlewicz et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

The Integrated Use of Models for the Properties and Effects of Chemicals by means of a Structured Workflow

(2008) Arianna Bassan et al.   Quantitative structure-activity relationships & combinatorial science

Chemical reactivity indices and mechanism-based read-across for non-animal based assessment of skin sensitisation potential

(2007) David W. Roberts et al.   JOURNAL OF APPLIED TOXICOLOGY