Prediction-inspired intelligent training for the development of classification read-across structure–activity relationship (c-RASAR) models for organic skin sensitizers …
A Banerjee, K Roy - Chemical Research in Toxicology, 2023 - ACS Publications
The advancements in the field of cheminformatics have led to a reduction in animal testing to
estimate the activity, property, and toxicity of query chemicals. Read-across structure–activity …
estimate the activity, property, and toxicity of query chemicals. Read-across structure–activity …
First report of q-RASAR modeling toward an approach of easy interpretability and efficient transferability
A Banerjee, K Roy - Molecular Diversity, 2022 - Springer
Quantitative structure–activity relationship (QSAR) and read-across techniques have
recently been merged into a new emerging field of read-across structure–activity …
recently been merged into a new emerging field of read-across structure–activity …
On some novel similarity-based functions used in the ML-based q-RASAR approach for efficient quantitative predictions of selected toxicity end points
A Banerjee, K Roy - Chemical Research in Toxicology, 2023 - ACS Publications
The novel quantitative read-across structure–activity relationship (q-RASAR) approach uses
read-across-derived similarity functions in the quantitative structure–activity relationship …
read-across-derived similarity functions in the quantitative structure–activity relationship …
Molecular similarity in chemical informatics and predictive toxicity modeling: from quantitative read-across (q-RA) to quantitative read-across structure–activity …
This article aims to provide a comprehensive critical, yet readable, review of general interest
to the chemistry community on molecular similarity as applied to chemical informatics and …
to the chemistry community on molecular similarity as applied to chemical informatics and …
Quantitative predictions from chemical read-across and their confidence measures
In silico modeling new approach methodologies (NAMs) are viewed as a promising starting
point for filling the existing gaps in safety and ecosafety data. Read-across is one of the most …
point for filling the existing gaps in safety and ecosafety data. Read-across is one of the most …
Machine-learning-based similarity meets traditional QSAR:“q-RASAR” for the enhancement of the external predictivity and detection of prediction confidence outliers …
A Banerjee, K Roy - Chemometrics and Intelligent Laboratory Systems, 2023 - Elsevier
Recently, the concept of quantitative Read-Across Structure-Activity Relationship (q-RASAR)
has been introduced by using various Machine Learning (ML)-derived similarity functions in …
has been introduced by using various Machine Learning (ML)-derived similarity functions in …
Machine learning-assisted prediction of the biological activity of aromatase inhibitors and data mining to explore similar compounds
Designing molecules for drugs has been a hot topic for many decades. However, it is hard
and expensive to find a new molecule. Thus, the cost of the final drug is also increased …
and expensive to find a new molecule. Thus, the cost of the final drug is also increased …
Efficient predictions of cytotoxicity of TiO2-based multi-component nanoparticles using a machine learning-based q-RASAR approach
The availability of experimental nanotoxicity data is in general limited which warrants both
the use of in silico methods for data gap filling and exploring novel methods for effective …
the use of in silico methods for data gap filling and exploring novel methods for effective …
Read-across-based intelligent learning: development of a global q-RASAR model for the efficient quantitative predictions of skin sensitization potential of diverse …
A Banerjee, K Roy - Environmental Science: Processes & Impacts, 2023 - pubs.rsc.org
Environmental chemicals and contaminants cause a wide array of harmful implications to
terrestrial and aquatic life which ranges from skin sensitization to acute oral toxicity. The …
terrestrial and aquatic life which ranges from skin sensitization to acute oral toxicity. The …
What Structural Biology Tells Us About the Mode of Action and Detection of Toxicants
A le Maire, W Bourguet - Annual Review of Pharmacology and …, 2024 - annualreviews.org
The study of the adverse effects of chemical substances on living organisms is an old and
intense field of research. However, toxicological and environmental health sciences have …
intense field of research. However, toxicological and environmental health sciences have …