CADD Services
Projects
We provide services for projects involving CADD such as thesis, articles or any other project, including:
- QSAR Modeling: Building predictive and robust QSAR models using various methods including 2D-, 3D-, 4D-, binary-, MIA- and H-QSAR.
- SAR Analysis: Structure-activity relationship analysis using CADD methods such as activity cliff analysis.
- Pharmacophore Modeling: Building pharmacophore models via ligand-based or structure-based methods.
- Molecular Docking and Scoring: Molecular docking of ligands, peptides or proteins, including re-scoring using state of the art scoring functions.
- Molecular Dynamics Simulation Results Analysis: Simulation analysis and reporting such as RMSE, RMSF and hydrogen-bonding analysis.
- Virtual Screening: Virtual screening of compound databases using QSAR, pharmacophore, docking, etc.
- ADMET Analysis: Predictive analysis of drug-like or lead-like properties of compounds including pharmacokinetic and toxicity assessment.
Coding & Scripting
- Software Design and Development: Complete small to medium software projects design & implementation.
- Methods Implementation: Implementation of novel and cutting-edge cheminformatics & drug design algorithms and methods.
- Graphical User Interface (GUI): Modern & easy to use user interfaces including 2D and 3D molecular viewers, plotting, chemical spreadsheets, etc.
- Scripting: Writing scripts for drug design tasks in a wide variety of languages including Python, C, C++, Java and Julia.
Research Articles Revision
Revision of CADD related research articles & recommendations.