Enhance Small Molecule Therapeutics Design with Best-in-Class Tools

The binding interactions of proteins and ligands arise from a variety of steric and electrochemical factors. Understanding these interactions can help researchers more rapidly identify promising new therapeutic candidates. Pharmacophores map these features in 3D space, providing a simple means to screen libraries of compounds virtually, characterize the binding of existing leads and optimize their performance.

BIOVIA Discovery Studio utilizes the CATALYST Pharmacophore Modeling and Analysis toolset to assist in the assessment of small molecule therapeutics with or without target-structured data. It supports de novo drug design, multi-target drug design and activity profiling to drive small molecule R&D.

Build

  • Automatically generate pharmacophores from the data available
    • Sets of active ligands
    • Receptor binding sites
    • Receptor-ligand complexes
  • Perform rigorous Pharmacophore validation based on sets of control compounds with known activity.
  • Hypotheses can include
    • Geometric, feature-based queries
    • Shape-similarity
    • “Forbidden” space
  • Go beyond the limitations of classical pharmacophore elucidation algorithms by exploring Ensemble Pharmacophores for very large/diverse compound sets with a risk of multiple modes of action

Start Your Journey

Accelerate your drug discovery with BIOVIA Discovery Studio. 

Join the conversation in the BIOVIA Drug Discovery & Development Community!

Also Discover

Biotherapeutics and Antibody Modeling
A Rich Set of In Silico Tools to Support The Design of Biotherapeutics
Macromolecule Design and Analysis
Comprehensive Portfolio of Validated Scientific Tools for Every Aspect of Macromolecule-based Research
Structure-based Design
Comprehensive, Scalable Portfolio of Scientific Tools to Support Structure-based and Fragment-based Design
Simulations
Protocols for State-of-the-art Molecular Dynamics Simulations
QSAR, ADMET & Predictive Toxicology
Tools for Designing Therapeutics with Favorable Pharmacokinetic Properties and Safety Profiles
Visualization
Free, Feature-Rich Molecular Visualizer
BIOVIA Discovery Studio
Comprehensive Modeling and Simulation for Life Sciences Research
Biosciences
Accelerate Innovation in Life Sciences Research and Development

Learn What BIOVIA Can Do for You

Speak with a BIOVIA expert to learn how our solutions enable seamless collaboration and sustainable innovation at organizations of every size.

Get Started

Courses and classes are available for students, academia, professionals and companies. Find the right BIOVIA training for you. 

Get Help

Find information on software & hardware certification, software downloads, user documentation, support contact and services offering