Search Results - "Chakravarti, K."
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Distributed Representation of Chemical Fragments
Published in ACS omega (31-03-2018)“…This article describes an unsupervised machine learning method for computing distributed vector representation of molecular fragments. These vectors encode…”
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Reason Vectors: Abstract Representation of Chemistry–Biology Interaction Outcomes, for Reasoning and Prediction
Published in Journal of chemical information and modeling (26-10-2020)“…Many traditional quantitative structure–activity relationship (QSAR) models are based on correlation with high-dimensional, highly variable molecular features…”
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Structure–activity relationship study of a diverse set of estrogen receptor ligands (I) using MultiCASE expert system
Published in Chemosphere (Oxford) (01-05-2003)“…The MultiCASE expert system was used to construct a quantitative structure–activity relationship model to screen chemicals with estrogen receptor (ER) binding…”
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Descriptor Free QSAR Modeling Using Deep Learning With Long Short-Term Memory Neural Networks
Published in Frontiers in artificial intelligence (06-09-2019)“…Current practice of building QSAR models usually involves computing a set of descriptors for the training set compounds, applying a descriptor selection…”
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Room temperature ferromagnetism in solvothermally synthesized pure CdSe and CdSe:Ni nanorods
Published in Journal of materials science. Materials in electronics (01-09-2011)“…We report here room temperature ferromagnetism in CdSe and Ni-doped CdSe nanorods. Pure and 3% Ni-doped CdSe nanorods are synthesized by using low temperature…”
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MultiCASE Platform for In Silico Toxicology
Published in Methods in molecular biology (Clifton, N.J.) (2022)“…Predictive and computational toxicology, a highly scientific and research-based field, is rapidly progressing with wider acceptance by regulatory agencies…”
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Critical Evaluation of Human Oral Bioavailability for Pharmaceutical Drugs by Using Various Cheminformatics Approaches
Published in Pharmaceutical research (01-04-2014)“…Purpose Oral bioavailability (%F) is a key factor that determines the fate of a new drug in clinical trials. Traditionally, %F is measured using costly and…”
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Optimizing Predictive Performance of CASE Ultra Expert System Models Using the Applicability Domains of Individual Toxicity Alerts
Published in Journal of chemical information and modeling (22-10-2012)“…Fragment based expert system models of toxicological end points are primarily comprised of a set of substructures that are statistically related to the toxic…”
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Screening of high production volume chemicals for estrogen receptor binding activity (II) by the MultiCASE expert system
Published in Chemosphere (Oxford) (01-05-2003)“…A structurally and functionally diverse and cross-validated quantitative structure–activity knowledge database generated by the MultiCASE expert system was…”
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Computing similarity between structural environments of mutagenicity alerts
Published in Mutagenesis (06-03-2019)“…Abstract This article describes a method to generate molecular fingerprints from structural environments of mutagenicity alerts and calculate similarity…”
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ESP: A Method To Predict Toxicity and Pharmacological Properties of Chemicals Using Multiple MCASE Databases
Published in Journal of Chemical Information and Computer Sciences (01-03-2004)“…We describe here the development of a computer program which uses a new method called Expert System Prediction (ESP), to predict toxic end points and…”
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Tests of general relativity with binary black holes from the second LIGO-Virgo gravitational-wave transient catalog
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A structural analysis of the differential cytotoxicity of chemicals in the NCI-60 cancer cell lines
Published in Bioorganic & medicinal chemistry (01-04-2008)“…In the present study, molecular structural basis of the differential cytotoxicity of chemicals against NCI-60 cancer cell lines was studied. A number of…”
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Effect of planting methods and mulching on the thermal environment and biological productivity of groundnut
Published in Journal of agrometeorology (01-06-2010)“…To estimate the altered thermal environmental effect due to adoption of planting methods and different mulches, a field experiment was conducted on groundnut…”
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Study on the efficacy of some bio resources as mulch for soil moisture conservation and yield of rain fed groundnut ( Arachis hypogaea )
Published in Archiv für Acker- und Pflanzenbau und Bodenkunde (01-06-2005)“…A two-year field experiment was conducted to study the efficacy of some mulching materials for soil moisture conservation and yield of groundnut (Arachis…”
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In-Silico Screening of High Production Volume Chemicals for Mutagenicity using the mcase QSAR Expert System
Published in SAR and QSAR in environmental research (01-04-2003)“…Computational screening is suggested as a way to set priorities for further testing of high production volume (HPV) chemicals for mutagenicity and other toxic…”
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Posterior urethral valves: the scenario in a developing center
Published in Pediatric surgery international (01-01-2001)“…We have reviewed 233 patients with posterior urethral valves treated in a single center in Calcutta, India, over the last 20 years: 37 were neonates, 75 were…”
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Role of dopaminergic mechanisms in the regulation of stress responses in experimental animals
Published in Pharmacology, biochemistry and behavior (01-05-1994)“…The effects of some dopaminergic agents were evaluated on stress responses in normal and immunized experimental animals. Restraint stress (RS) consistently…”
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