ChemMaster
Cheminformatics and Drug Design Software.
ChemMaster is a general cheminformatics software used to handle chemical data, in particular for drug design purposes. The main features include:
- Chemical Spreadsheet Functionalities: Tabulation of chemical data in a convenient spreadsheet form, allowing to manipulate the data via various processes.
- Substructure Matching & Filtering: SMARTS and SMILES pattern substructure search, numerical and textual filtering of the data.
- Interactive Plotting: Customizable and interactive scatter and histogram plots.
- Conformers Generation: Generation of multiple conformers using the ETKDG method.
- Molecular Descriptors: Calculation of common properties used in drug design and MACCS structural keys.
- Statistical Analysis & Dimensionality Reduction: Analysis and filtering of columns via univariate statistical parameters and correlation. Dimensionality reduction via the PCA method.
- Quantitative Structure-Activity Relationship (QSAR): Complete QSAR framework including rational dataset division, model development and virtual screening. Automated feature selection and various machine learning methods including multiple linear regression (MLR), k-Nearest Neighbors (kNN) and Support Vector Regression (SVR).
ChemMaster Software Demo: Building a QSAR Model
Download
ChemMaster 1.1
Free (64-Bit, Windows)
If you have tried ChemMaster – 1.1, we would appreciate your feedback regarding the application. Please use this form (click here) to report your usage experience, or alternatively, you can send us an email to: crescent_silico@outlook.com containing any feedback or feature request.
CrescentSilico 