ChemMaster

ChemMaster is a cheminformatics & drug design software with a strong focus on QSAR modeling and predictive machine learning, alongside a comprehensive suite of tools for ADMET analysis, de novo drug design, and more.

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ChemMaster 1.3 - Basic

Provides a complete set of core features, allowing users to explore and evaluate the software.

  • Regression-QSAR Modeling (Basic Module)
  • Classification-QSAR Modeling (Basic Module)
  • Hologram-QSAR (HQSAR) Modeling
  • Similarity Analysis
  • MCS Analysis
  • Clustering Analysis
  • Descriptors & Fingerprints
  • Structure Preparation
  • Chemical Spreadsheets, Plotting & Filtering

Free

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ChemMaster 1.3 - Pro

Provides access to powerful CADD methods & algorithms, optimized for academic research and industrial projects.

  • Automatic-QSAR
  • Optimized-QSAR (Regression & Classification)
  • Neural Networks (Regression & Classification)
  • De Novo Drug Design (Genetic Algorithm)
  • ADMET prediction (ADMET-AI)
  • Commercial Use

$350.00

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Features

QSAR Modeling & Machine Learning

ChemMaster offers a complete and powerful toolkit for QSAR modeling, covering every step of the workflow:

  • Dataset preparation
  • Rational dataset division methods
  • Automatic activity scaling
  • Descriptors & fingerprints computation
  • ML model development
  • Model evaluation
  • Model application (virtual screening)
  • Applicability domain analysis (specific modules)
  • Model management
QSAR & Machine Learning Modules

Choose from diverse QSAR modules tailored to your needs—whether you require flexible control or automated modeling:

  • Regression-QSAR
  • Classification-QSAR
  • Hologram-QSAR (HQSAR)
  • Optimized-QSAR (Regression)
  • Optimized-QSAR (Classification)
  • Neural Networks (Regression)
  • Neural Networks (Classification)
  • Automatic-QSAR
Result Management
  • Compare models based on validation parameters or methods used.
  • Apply models to new structures for activity prediction, with applicability domain checking (Z-Score method).

Pharmacokinetic & Toxicity (ADMET) Prediction

State of the art machine learning based ADMET prediction via the ADMET-AI package. ChemMaster provides an easy to use & modern user interface to utilize this powerful ADMET assessment tool and integrate it seamlessly with other types of analysis present in the software.

De Novo Drug Design

Generate drug-like molecules using a sophisticated genetic algorithm with control over the properties of the generated structures such as the range of molecular weight, number of rotatable bonds, etc.

Molecular Descriptors & Fingerprints

Calculation of common properties used in drug design, hashed fingerprints & structural keys.

Structure Preparation

Preparation operations of structures including adding hydrogens, normalizing, removing unwanted fragments, etc. as well as management of duplicate structures.

Conformers Generation

Generation of multiple conformers using the ETKDG method.

Maximum Common Substructure Analysis (MCS)

Identification of the maximum common substructure in a set of structures with various options.

Clustering

Clustering of structures using the Hierarchical clustering algorithm.

Similarity Analysis

Compute similarity across various structures using molecular fingerprints.

Chemical Spreadsheet Functionalities

Tabulation of chemical data in a convenient spreadsheet form, allowing to manipulate the data with 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 of data.

Comprehensive User Manual & Documentation

A complete guide covering all software features with detailed parameter explanations.

ChemMaster 1.3 New Features