DTC Laboratory

******1st Announcement****** Materials Informatics I Methods https://lnkd.in/gNYtMYUW Materials Informatics II Software Tools and Databases https://lnkd.in/gUWfqcMx Materials Informatics III Polymers, Solvents and Energetic Materials https://lnkd.in/gtxkqZ8G Editors: Kunal Roy Arkaprava Banerjee Series: Challenges and Advances in Computational Chemistry and Physics (Editor: Prof. Jerzy Leszczynski, JSU, USA) Publishing Editor Angeliki Athanasopoulou Springer Nature 2025 #MaterialsInformatics #Cheminformatics #predictions

Insights into nanoparticle toxicity against aquatic organisms using multivariate regression, read-across, and ML algorithms: Predictive models for Daphnia magna and Danio rerio Aquatic Toxicology 276 (2024) 107114 https://lnkd.in/gFyuX_KD Free offprint from https://lnkd.in/gSjGpRgS From DTC Laboratory, Jadavpur University #qsar #Chemometrics #Cheminformatics #nanoqsar #readacross #MachineLearning #aquatictoxicology #daphniamagna #daniorerio #DTCLab #JadavpurUniversity

ARKA V2.1 update uploaded on the #DTCLab Supplementary site: https://lnkd.in/gFmcRgYy Features available in this upgrade: 1) For ease of use, this tool now specifies whether a compound is an activity cliff or not. 2) The positive and negative compounds are mentioned based on the training set mean response (in the case of the quantitative response data). This tool calculates the novel ARKA descriptors that may be useful for the data set modelability analysis, the identification of activity cliffs, and small dataset classification modeling. Further updates on ARKA from https://lnkd.in/gc6hjxXZ The tool is developed by Arkaprava Banerjee From DTC Laboratory, Jadavpur University #qsar #Cheminformatics #Chemometrics #Arka #JadavpurUniversity #activitycliffs

Special Issue of Molecular Diversity (Springer Nature; Impact Factor 3.9) on AI and ML for Small Molecule Drug Discovery in the Big Data Era II https://lnkd.in/gKZJSydM This issue contains more than 30 articles on the title theme Edited by Kunal Roy from DTC Laboratory, Jadavpur University #artificalintelligence #machinelearning #drugdiscovery #compchem #SpringerNature #DTCLab #JadavpurUniversity

Stanford/Elsevier's Top 2% Scientist Rankings (Single year data - 2023): https://lnkd.in/gYQ9gGaQ DTC Laboratory, Jadavpur University, #India Stanford's Top 2% Scientists is an esteemed ranking that identifies the most cited scholars in their fields. This ranking, derived from Scopus database data, highlights researchers whose work has had a significant impact across various scientific disciplines. Note: Inclusion in this list indicates high impact and recognition in the scientific community. Absence from the list does not reflect the quality of one's work. #top2percent #ranking #Elsevier #stanforduniversity #DTCLab #JadavpurUniversity

DTC Laboratory (#DTCLab) (#JadavpurUniversity) in #EuroQSAR2024 Barcelona, Spain (22-26 Sept 2024)! With Arkaprava Banerjee #qsar #qrasar #readacross #cheminformatics

DTC Laboratory (#DTCLab) (#JadavpurUniversity) in #EuroQSAR2024 Barcelona, Spain (22-26 Sept 2024)! With Arkaprava Banerjee #qsar #qrasar #readacross #cheminformatics

The First q-RASAR paper (2022) has reached over 2000 accesses and 70 citations. https://lnkd.in/gwA6zT5X Some other important #qrasar papers: Breaking the Barriers: Machine-Learning-Based c-RASAR Approach for Accurate Blood–Brain Barrier Permeability Prediction (>1000 views) https://lnkd.in/gC7uMZPW How to correctly develop q-RASAR models for predictive cheminformatics (>500 views) https://lnkd.in/g9Z4_JXq The q-RASAR book (>500 accesses) https://lnkd.in/gfDZF6fy The q-RASAR page: https://lnkd.in/gZf_tHnC Tools developed by Arkaprava Banerjee From DTC Laboratory, Jadavpur University #qsar #readacross #Cheminformatics #Chemometrics #machinelearning #JadavpurUniversity #DTCLab

Molecular Similarity in Predictive Toxicology with a Focus on the q-RASAR Technique In Computational Toxicology (edited by Orazio Nicolotti), Springer Nature Group, 2025 https://lnkd.in/gWEA4eds with Arkaprava Banerjee from DTC Laboratory, Jadavpur University The first q-RASAR paper: https://lnkd.in/gy_DvhRk The q-RASAR book: https://lnkd.in/gJPdUdek The RASAR page: https://lnkd.in/gZf_tHnC #qsar #Cheminformatics #Chemometrics #Similarity #machinelearning #rasar #readacross #DTCLab #JadavpurUniversity #computationaltoxicology

#qrasar in #MaterialsInformatics Predictive #Cheminformatics modeling of #reorganization energy (RE) for p-type organic #semiconductors: Integration of quantitative read-across structure-property relationship (q-RASPR) and #stacking #regression analysis Materials Communications Today (Elsevier; Impact Factor 3.7) Volume 41, December 2024, 110430 https://lnkd.in/gp4UJ2zJ Free full text from https://lnkd.in/gh9j5MAQ Shubham Pandey More about q-RASAR tools: https://lnkd.in/gaeQECFk The q-RASAR book: https://lnkd.in/gBiCXyKf From DTC Laboratory, Jadavpur University #JadavpurUniversity #machinelearning