Ligand-Based Drug Design
Ligand-Based Drug Design by means of Comparative Molecular Field Analysis (CoMFA) like methods. Developing of three-dimensional quantitative structure-activity relationshps (3D QSAR) models for various targets
Machine-Learning Drug Design
Ligand-Based Drug Design by means of machine learning and deep learning algorithms
Structure-Based Drug Design
Structure-Based Drug Design by means of Comparative Binding Energy (COMBINE) analysis like methods. Developing of COMBINE models for various targets
Molecular Docking
Structure-Based Drug Design by means of Molecular Docking methods. Assessment of various molecular dockign programs through re-docking and cross-docking procedures
Scientific Web Application
Development of scientific web sites. 3d-qsar.com is a web site that allow tobuild ligand-based and structure-based models from as low data as SMILES and biological activities
Database of Experimental Data
We develop databases from experimental data. AI4ESSOIL is a database that can be inspected through a web interface.
Database of 3D QSAR Models
db.3d-qsar.com is the unique database of CoMFA like models. There are more than one hundred model available to be used for free
Extraction of Essential Oils
The essential oils (EOs) are extracted from various plants by means of hydro or steam distillation. The EOs are then characterized woth respect to their chemical compositions and their biological properties
Advanced Teaching
Using web site innovative teaching methods are ongoing. The students are asked to apply web resource to understand medicinal chemistry and drug design