Kunal Roy

Best Publications

• On Some Aspects of Variable Selection for Partial Least Squares Regression Models

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  933
  Citations

• On a simple approach for determining applicability domain of QSAR models

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  772
  Citations

• Be aware of error measures. Further studies on validation of predictive QSAR models

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  698
  Citations

• On Two Novel Parameters for Validation of Predictive QSAR Models

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  683
  Citations

• Further exploring rm2 metrics for validation of QSPR models

  Probir Kumar Ojha;Indrani Mitra;Rudra Narayan Das;Kunal Roy

  603
  Citations

• Green Chemistry in the Synthesis of Pharmaceuticals.

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  558
  Citations

• Comparative Studies on Some Metrics for External Validation of QSPR Models

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  509
  Citations

• Some case studies on application of "r(m)2" metrics for judging quality of quantitative structure-activity relationship predictions: emphasis on scaling of response data.

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  479
  Citations

• On some aspects of validation of predictive quantitative structure–activity relationship models

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  363
  Citations

• Exploring the impact of size of training sets for the development of predictive QSAR models

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  350
  Citations

• On various metrics used for validation of predictive QSAR models with applications in virtual screening and focused library design.

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  344
  Citations

• Exploring quantitative structure–activity relationship studies of antioxidant phenolic compounds obtained from traditional Chinese medicinal plants

  Indrani Mitra;Achintya Saha;Kunal Roy

  327
  Citations

• A Primer on QSAR/QSPR Modeling: Fundamental Concepts

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  316
  Citations

• On Selection of Training and Test Sets for the Development of Predictive QSAR models

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  293
  Citations

• A Primer on QSAR/QSPR Modeling

  Kunal Roy;Supratik Kar;Rudra Narayan Das

  283
  Citations

• Comparative QSARs for antimalarial endochins: Importance of descriptor-thinning and noise reduction prior to feature selection

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  265
  Citations

• “NanoBRIDGES” software: Open access tools to perform QSAR and nano-QSAR modeling

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  218
  Citations

• How important is to detect systematic error in predictions and understand statistical applicability domain of QSAR models

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  186
  Citations

• Prediction reliability of QSAR models: an overview of various validation tools

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  184
  Citations

• Comparative chemometric modeling of cytochrome 3A4 inhibitory activity of structurally diverse compounds using stepwise MLR, FA-MLR, PLS, GFA, G/PLS and ANN techniques

  Kunal Roy;Partha Pratim Roy

  157
  Citations