Toward Application and Implementation of in Silico Tools and Workflows within Benign by Design Approaches

Towards more sustainable curricula

(2021) Vânia G. Zuin et al.   Nature Reviews Chemistry

Towards more Sustainable Peptide- based Antibiotics: Stable in Human Blood, Enzymatically Hydrolyzed in Wastewater?

(2021) Michael T. Zumstein et al.   CHIMIA

First Steps Toward Sustainable Circular Uses of Chemicals: Advancing the Assessment and Management Paradigm

(2021) Zhanyun Wang et al.   ACS Sustainable Chemistry & Engineering

Reducing Environmental Pollution by Antibiotics through Design for Environmental Degradation

(2021) Christoph Leder et al.   ACS Sustainable Chemistry & Engineering

Consensus versus Individual QSARs in Classification: Comparison on a Large-Scale Case Study

(2020) Cecile Valsecchi et al.   Journal of Chemical Information and Modeling

Rethinking chemistry for a circular economy

(2020) Klaus Kümmerer et al.   SCIENCE

Going All In: A Strategic Investment in In Silico Toxicology

(2020) Jakub Kostal et al.   CHEMICAL RESEARCH IN TOXICOLOGY

A strategy for an initial assessment of the ecotoxicological effects of transformation products of pesticides in aquatic systems following a tiered approach

(2020) Birte Hensen et al.   ENVIRONMENT INTERNATIONAL

Correlation between initial biodegradability determined by docking studies and structure of alkylbenzene sulfonates: A new tool for intelligent design of environmentally friendly anionic surfactants

(2020) María Antonela Zígolo et al.   SCIENCE OF THE TOTAL ENVIRONMENT

A novel 3D-QSAR model assisted by coefficient of variation method and its application in FQs’ modification

(2020) Zhenzhen Han et al.   Journal of the Iranian Chemical Society

Consensus QSAR models estimating acute toxicity to aquatic organisms from different trophic levels: algae, Daphnia and fish

(2020) F. Lunghini et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Design of a Master of Science Sustainable Chemistry

(2020) Myriam Elschami et al.   Sustainable Chemistry and Pharmacy

Combining In Silico Tools with Multicriteria Analysis for Alternatives Assessment of Hazardous Chemicals: Accounting for the Transformation Products of decaBDE and Its Alternatives

(2020) Ziye Zheng et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

A cross-industry collaboration to assess if acute oral toxicity (Q)SAR models are fit-for-purpose for GHS classification and labelling

(2020) Joel Bercu et al.   REGULATORY TOXICOLOGY AND PHARMACOLOGY

Hazard assessment using an in-silico toxicity assessment of the transformation products of boscalid, pyraclostrobin, fenbuconazole and glyphosate generated by exposure to an advanced oxidative process

(2020) Blake Skanes et al.   TOXICOLOGY IN VITRO

In Silico Toxicology Data Resources to Support Read-Across and (Q)SAR

(2019) Gopal Pawar et al.   Frontiers in Pharmacology

From a problem to a business opportunity-design of pharmaceuticals for environmental biodegradability

(2019) Klaus Kümmerer   Sustainable Chemistry and Pharmacy

Integrating in silico models and read-across methods for predicting toxicity of chemicals: A step-wise strategy

(2019) Emilio Benfenati et al.   ENVIRONMENT INTERNATIONAL

Modelling of ready biodegradability based on combined public and industrial data sources

(2019) F. Lunghini et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Application of molecular docking for the degradation of organic pollutants in the environmental remediation: A review

(2018) Zhifeng Liu et al.   CHEMOSPHERE

In silico toxicology protocols

(2018) Glenn J. Myatt et al.   REGULATORY TOXICOLOGY AND PHARMACOLOGY

A path to clean water:

(2018) Klaus Kümmerer et al.   SCIENCE

Combination of experimental and in silico methods for the assessment of the phototransformation products of the antipsychotic drug/metabolite Mesoridazine

(2018) Marcelo L. Wilde et al.   SCIENCE OF THE TOTAL ENVIRONMENT

QSAR modeling of cumulative environmental end-points for the prioritization of hazardous chemicals

(2018) Paola Gramatica et al.   Environmental Science-Processes & Impacts

Principles and procedures for handling out-of-domain and indeterminate results as part of ICH M7 recommended (Q)SAR analyses

(2018) Alexander Amberg et al.   REGULATORY TOXICOLOGY AND PHARMACOLOGY

Transformation products in the water cycle and the unsolved problem of their proactive assessment: A combined in vitro/in silico approach

(2017) Jakob Menz et al.   ENVIRONMENT INTERNATIONAL

Sustainable Practices in Medicinal Chemistry Part 2: Green by Design

(2017) Ignacio Aliagas et al.   JOURNAL OF MEDICINAL CHEMISTRY

A Method for Assessing Greener Alternatives between Chemical Products Following the 12 Principles of Green Chemistry

(2017) Ashley DeVierno Kreuder et al.   ACS Sustainable Chemistry & Engineering

Better Metrics for “Sustainable by Design”: Toward an in Silico Green Toxicology for Green(er) Chemistry

(2017) Alexandra Maertens et al.   ACS Sustainable Chemistry & Engineering

Expanding the Toolbox: Hazard-Screening Methods and Tools for Identifying Safer Chemicals in Green Product Design

(2017) Joel M. Cohen et al.   ACS Sustainable Chemistry & Engineering

Metrics of Green Chemistry and Sustainability: Past, Present, and Future

(2017) Roger A. Sheldon   ACS Sustainable Chemistry & Engineering

Matched Molecular Pair Analysis in Short: Algorithms, Applications and Limitations

(2017) Christian Tyrchan et al.   Computational and Structural Biotechnology Journal

Aquatic ecotoxicity of personal care products: QSAR models and ranking for prioritization and safer alternatives’ design

(2016) Paola Gramatica et al.   GREEN CHEMISTRY

Synthesis of a series of amino acid derived ionic liquids and tertiary amines: green chemistry metrics including microbial toxicity and preliminary biodegradation data analysis

(2016) Andrew Jordan et al.   GREEN CHEMISTRY

On the way to greener ionic liquids: identification of a fully mineralizable phenylalanine-based ionic liquid

(2016) Annette Haiß et al.   GREEN CHEMISTRY

Principles and procedures for implementation of ICH M7 recommended (Q)SAR analyses

(2016) Alexander Amberg et al.   REGULATORY TOXICOLOGY AND PHARMACOLOGY

In silico toxicology: computational methods for the prediction of chemical toxicity

(2016) Arwa B. Raies et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Current Status and Future Challenges in Molecular Design for Reduced Hazard

(2016) Philip Coish et al.   ACS Sustainable Chemistry & Engineering

Qualitative consensus of QSAR ready biodegradability predictions

(2016) Davide Ballabio et al.   TOXICOLOGICAL AND ENVIRONMENTAL CHEMISTRY

Comparison between bioconcentration factor (BCF) data provided by industry to the European Chemicals Agency (ECHA) and data derived from QSAR models

(2015) Maria I. Petoumenou et al.   ENVIRONMENTAL RESEARCH

Evaluation and comparison of benchmark QSAR models to predict a relevant REACH endpoint: The bioconcentration factor (BCF)

(2015) Andrea Gissi et al.   ENVIRONMENTAL RESEARCH

Re-Designing of Existing Pharmaceuticals for Environmental Biodegradability: A Tiered Approach with β-Blocker Propranolol as an Example

(2015) Tushar Rastogi et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

QSAR DataBank repository: open and linked qualitative and quantitative structure–activity relationship models

(2015) V Ruusmann et al.   Journal of Cheminformatics

A sustainable chemistry solution to the presence of pharmaceuticals and chemicals in the aquatic environment – the example of re-designing β-blocker Atenolol

(2015) Tushar Rastogi et al.   RSC Advances

Designing green derivatives of β-blocker Metoprolol: A tiered approach for green and sustainable pharmacy and chemistry

(2014) Tushar Rastogi et al.   CHEMOSPHERE

Prediction-driven matched molecular pairs to interpret QSARs and aid the molecular optimization process

(2014) Yurii Sushko et al.   Journal of Cheminformatics

Comparison of In Silico Models for Prediction of Mutagenicity

(2013) NAZANIN G. BAKHTYARI et al.   JOURNAL OF ENVIRONMENTAL SCIENCE AND HEALTH PART C-ENVIRONMENTAL CARCINOGENESIS & ECOTOXICOLOGY REVIEWS

QSAR Modeling: Where Have You Been? Where Are You Going To?

(2013) Artem Cherkasov et al.   JOURNAL OF MEDICINAL CHEMISTRY

A comparative survey of chemistry-driven in silico methods to identify hazardous substances under REACH

(2013) Monika Nendza et al.   REGULATORY TOXICOLOGY AND PHARMACOLOGY

QSPR prediction of physico-chemical properties for REACH

(2013) J.C. Dearden et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Validation of quantitative structure–activity relationship models to predict water-solubility of organic compounds

(2013) Claudia Ileana Cappelli et al.   SCIENCE OF THE TOTAL ENVIRONMENT

In silico models for predicting ready biodegradability under REACH: A comparative study

(2013) Fabiola Pizzo et al.   SCIENCE OF THE TOTAL ENVIRONMENT

Advances in Computational Medicinal Chemistry: Matched Molecular Pair Analysis

(2012) Anne Mai Wassermann et al.   DRUG DEVELOPMENT RESEARCH

Modeling and predicting aquatic aerobic biodegradation – a review from a user's perspective

(2012) Christoph Rücker et al.   GREEN CHEMISTRY

admetSAR: A Comprehensive Source and Free Tool for Assessment of Chemical ADMET Properties

(2012) Feixiong Cheng et al.   Journal of Chemical Information and Modeling

Comparison of Different Approaches to Define the Applicability Domain of QSAR Models

(2012) Faizan Sahigara et al.   MOLECULES

Recent Advances in Environmental Risk Assessment of Transformation Products

(2011) Beate I. Escher et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Incorporating environmental attributes into musk design

(2011) Robert S. Boethling   GREEN CHEMISTRY

Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information

(2011) Iurii Sushko et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Matched Molecular Pairs as a Medicinal Chemistry Tool

(2011) Ed Griffen et al.   JOURNAL OF MEDICINAL CHEMISTRY

Similarity searching

(2011) Dagmar Stumpfe et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Predicting biodegradation products and pathways: a hybrid knowledge- and machine learning-based approach

(2010) J. Wicker et al.   BIOINFORMATICS

Toward a Comprehensive Molecular Design Framework for Reduced Hazard

(2010) Adelina M. Voutchkova et al.   CHEMICAL REVIEWS

Fragment-based QSAR strategies in drug design

(2010) Lívia B Salum et al.   Expert Opinion on Drug Discovery

Green Chemistry: Principles and Practice

(2009) Paul Anastas et al.   CHEMICAL SOCIETY REVIEWS

How to Recognize and Workaround Pitfalls in QSAR Studies: A Critical Review

(2009) T. Scior et al.   CURRENT MEDICINAL CHEMISTRY