Description

Book Synopsis

A Primer of SanDReS 2.0 for Scoring Function Design.- Exploring the Scoring Function Space with Lasso Regression.- Combining MVD and Ridge Method to Predict CDK2 Inhibition.- Elastic Net Regression to Predict CDK2 Inhibition.- Gradient Descent to Predict Enzyme Inhibition.- Decision Tree for Prediction of Binding Affinity.- Calculating Enzyme Inhibition with Random Forests.- Extremely Randomized Trees to Determine Binding Affinity.- Hands-On Docking with Molegro Virtual Docker.- Molegro Virtual Docker for Docking Screens.- Molegro Data Modeller for Machine Learning.- Neural Networks with Molegro Data Modeller.- AlphaFold for Docking Screens.- Differential Evolution for Docking Simulations.- Machine Learning to Predict CDK4 Inhibition.- Targeting CDK9 with Molegro Virtual Docker.- CDK7 as a Target for Docking Screens.- Molegro Data Modeller to Estimate CDK6 Inhibition.- Neural Networks to Calculate CDK2 Inhibition.- Tree-Based Methods to Predict Enzyme Inhibition.

Docking Screens for Drug Discovery

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    A Hardback by Walter Filgueira de Azevedo Jr.

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      Publisher: Humana
      Publication Date: Publication Date: 25/12/2025
      ISBN13: 9781071649480, 978-1071649480
      ISBN10:
      Also in:
      Pharmacology

      Description

      Book Synopsis

      A Primer of SanDReS 2.0 for Scoring Function Design.- Exploring the Scoring Function Space with Lasso Regression.- Combining MVD and Ridge Method to Predict CDK2 Inhibition.- Elastic Net Regression to Predict CDK2 Inhibition.- Gradient Descent to Predict Enzyme Inhibition.- Decision Tree for Prediction of Binding Affinity.- Calculating Enzyme Inhibition with Random Forests.- Extremely Randomized Trees to Determine Binding Affinity.- Hands-On Docking with Molegro Virtual Docker.- Molegro Virtual Docker for Docking Screens.- Molegro Data Modeller for Machine Learning.- Neural Networks with Molegro Data Modeller.- AlphaFold for Docking Screens.- Differential Evolution for Docking Simulations.- Machine Learning to Predict CDK4 Inhibition.- Targeting CDK9 with Molegro Virtual Docker.- CDK7 as a Target for Docking Screens.- Molegro Data Modeller to Estimate CDK6 Inhibition.- Neural Networks to Calculate CDK2 Inhibition.- Tree-Based Methods to Predict Enzyme Inhibition.

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