DTC Laboratory

Collaborative research of DTC Laboratory of #JadavpurUniversity with Global Product Compliance (GPC) Lund, Sweden Machine learning-based q-RASAR predictions of the bioconcentration factor of organic molecules estimated following the organisation for economic co-operation and development guideline 305 Souvik Pore Alexia Pelloux Dr. Mainak Chatterjee Arkaprava Banerjee Kunal Roy Journal of Hazardous Materials (Impact Factor 12.2) Elsevier Volume 479, 5 November 2024, 135725 https://lnkd.in/gAbGgSsK Free full text from https://lnkd.in/gh8iMS88 Vaibhav Diwan, Ph.D. Shisher Kumra The BCF Predictor available from https://lnkd.in/gsS7QS4S More about q-RASAR from: https://lnkd.in/gZf_tHnC The first q-RASAR paper: https://lnkd.in/gwA6zT5X Recent review article on chemical similarity and RASAR: https://lnkd.in/gr2Gp459 #Cheminformatics #QSAR #RASAR #MachineLearning #JadavpurUniversity #GlobalProductCompliance #OECD #RegulatoryToxicology #ComputationalToxicology #CompChem #Bioconcentrationfactor #fish

#OpenAccess c-RASAR publication (Nature Portfolio Group) from DTC Laboratory of #JadavpurUniversity with Arkaprava Banerjee The application of chemical similarity measures in an unconventional modeling framework c-RASAR along with dimensionality reduction techniques to a representative hepatotoxicity dataset Scientific Reports (IF 3.8) Volume  14, Article number: 20812 (2024)  https://lnkd.in/gb43FZGy More about RASAR from https://lnkd.in/gCa9uckP The first q-RASAR paper: https://lnkd.in/gwA6zT5X RASAR tools: https://lnkd.in/gYGBUEEc Recent RASAR review: https://lnkd.in/gr2Gp459 #Cheminformatics #QSAR #RASAR #Similarity #Chemometrics #MachineLearning #Readacross #ExplainableAI #CompChem

Institutional/Researcher Profile ranking for Quantitative Structure-Activity Relationship (QSAR) research https://lnkd.in/g56rg3Su #qsar #Cheminformatics #Chemometrics #ranking

Intelligent Consensus Predictions of the Retention Index of Flavor and Fragrance Compounds Using 2D Descriptors Chromatographia (Springer Nature) 2024 https://lnkd.in/gryqdcPu From DTC Laboratory, Jadavpur University #qsar #Cheminformatics #Chemometrics #predictions

EDITORIAL on #qRASAR of #dtclab How to correctly develop q-RASAR models for predictive cheminformatics Arkaprava Banerjee and Kunal Roy EXPERT OPINION ON DRUG DISCOVERY (2023 IF 6.2), 2024 https://lnkd.in/g9Z4_JXq Taylor & Francis Group Free eprint from https://lnkd.in/ga683GC2 More about q-RASAR/q-RASPR: https://lnkd.in/gCa9uckP The q-RASAR book: https://lnkd.in/gJPdUdek The first q-RASAR paper: https://lnkd.in/gy_DvhRk The q-RASAR tools: https://lnkd.in/gYGBUEEc Tools developed by Arkaprava Banerjee From the DTC Laboratory, Jadavpur University #DTCLab #RASAR #qsar #readacross #Cheminformatics #machinelearning #JadavpurUniversity

Another #RSC Cover features our research on #qRASAR https://lnkd.in/gk2E_aHY Innovative strategies for the quantitative modeling of blood–brain barrier (BBB) permeability: harnessing the power of machine learning-based q-RASAR approach Mol. Syst. Des. Eng., 2024, 9, 729–743 https://lnkd.in/g7Rs53FD More about q-RASAR/q-RASPR: https://lnkd.in/gCa9uckP... The q-RASAR book: https://lnkd.in/gJPdUdek The first q-RASAR paper: https://lnkd.in/gy_DvhRk The q-RASAR tools: https://lnkd.in/gF8QURyx Tools developed by Arkaprava Banerjee From the DTC Laboratory, Jadavpur University Vinay Kumar #DTCLab #RASAR #qsar #readacross #Cheminformatics #machinelearning #JadavpurUniversity

The DTC Laboratory research featured on #RSC Journal Covers https://lnkd.in/giGWiYUu https://lnkd.in/gWn6-UkX https://lnkd.in/gtajFp_J The tools webpage: https://lnkd.in/gNwTCRB8 The tools supplementary page: https://lnkd.in/gYGBUEEc #dtclab #jadavpuruniversity #qsar #rasar #arka #cheminformatics #chemometrics #machinelearning

The 2023 Clarivate Impact Factor of #SpringerNature journal Molecular Diversity has increased to 3.9! (CiteScore 2023 = 7.3) Molecular Diversity presents refereed papers describing the development, application and theory of molecular diversity, and combinatorial chemistry in basic and applied research and drug discovery. https://lnkd.in/gyeyaSqV #Impactfactor #Clarivate #CiteScore #journals

“ARKA” on the Spotlight……….. The DTC Laboratory Lab research on RSC Journal Back Cover (ESPI, June 2024 issue) https://lnkd.in/d53zpYiM Featuring cheminformatics modelling work of Prof. Kunal Roy from the DTC Laboratory of the Department of Pharmaceutical Technology at the Jadavpur University, India. ARKA: a framework of dimensionality reduction for machine-learning classification modeling, risk assessment, and data gap-filling of sparse environmental toxicity data   Environ. Sci.: Processes Impacts, 2024, 26, 991 https://lnkd.in/dVvfU5SJ The ARKA framework, a supervised dimensionality reduction technique conceptualized and developed by the DTC Laboratory, can potentially identify activity cliffs, less confident and less modelable data points and should be useful for the classification modeling of small data sets. Arkaprava Banerjee Environmental #RSCEnv #ARKA #dtclab #JadavpurUniversity #activitycliff #modelability #Cheminfomatics #CompChem #MachineLearning #Environmental

Safer and greener chemicals for the aquatic ecosystem: Chemometric modeling of the prolonged and chronic aquatic toxicity of chemicals on Oryzias latipes Aquatic Toxicology Volume 273, August 2024, 106985 https://lnkd.in/gJYVtAj9 Free full Text from https://lnkd.in/gbepbN8X Research supported by GPC Group (https://lnkd.in/gVi3uX_2) Vaibhav Diwan, Ph.D. Shisher Kumra From DTC Laboratory, Jadavpur University Lab WebPage: https://lnkd.in/gT_XwdNP LinkedIn Page: https://lnkd.in/g5EtnCXD #qsar #Cheminformatics #regulatorycompliance #predictivetoxicology #greenchemicals #compchem