SERVICES

SERVICES

CUSTOMIZED RESEARCH

AntalGenics as Externalized R&D Organization (ERDO) develops customized R&D projects completely personalized and designed based on your specific requirements.

AntalGenics develops the technology which is necessary to accomplish your goals. AntalGenics actively participates in the project design, intellectual property generation and commercialization of your final products.

MOLECULAR MODELING

The platform for molecular modeling and virtual screening aims to integrate efforts to the use or the construction of macromolecular structures (homology modeling) to be used for rational protein modification (computer design), to determine protein interaction maps (protein-protein interactions), or to identify novel active compounds (molecular docking and virtual screening) from libraries of compounds (computational chemical libraries). Additionally, simulation (molecular dynamics) recreates the macromolecules in their native environment, including lipids, water and ions.
The combination of the experimental techniques of HTS with computational techniques and virtual screening bioinformatics open ways for high performance research. Once certain lead compounds, and again using computational techniques, the ligands can be redesigned to increase the specificity of action, the affinity, or both.

TECHNIQUES

HOMOLOGY MODELING

Modeling ligand-receptor type

Predicting interactions

Sequence space scanning

Genomic screening Improved affinity and stability

Specificity changes

Second site suppressor designs (compensatory mutagenesis)

Targeted molecular design

Building of peptide ligands in the binding site

Design of peptide inhibitors of interactions

MOLECULAR DOCKING

Location of the interaction sites of a given protein structure

Protein-protein docking (-lípids, -nucleotides, -carbohydrates, etc)

Protein-drug (nucleotide-drug) docking

MOLECULAR DYNAMICS

Molecular dynamics from crystallographic structures

Steered Molecular Dynamics

Simulation of real conditions: membranes, ion, solvent, pH, etc.

Simulation of protonation / deprotonation states

PROTEIN DESIGN

Virtual mutagenesis

Alanine scanning

Prediction of stability energy

Increased thermal stability

Increased solubility

Modeling of mini-proteins

VIRTUAL SCREENING

Based on structure (necessary 3D)

Based on the flexibility of the ligand

Based on pharmacophore (3D necessary)

Based on molecular assemblies

Ligand-based (3D not necessary)

Ligand-based pharmacophore search

Structure similarity ligand search

Ligands overlap

Protein-drug from a database of any size

PROTEIN-PROTEIN INTERACTION

Modeling of soluble proteins (by homology)

Modeling of membrane protein (by homology)

Modeling of peptides

Check structures and problem solving

Matching of structures and density maps obtained by cryo-electron microscopy

 

CHEMICAL LIBRARIES

Derived from databases

Own construction

Markush enumeration (base molecule with variable positions)

Peptide library (peptides with a length of 3 to 7 aa) N- and C- free or protected

SCREENING

In AntalGenics we are using state-of-the-art technologies to test thousands of compounds and our extensive experience in the development and automation of techniques for the implementation in projects of high throughput screening. For this purpose, there are different units dedicated to the evaluation of the pharmacological activity of molecules that includes the facilities to carry out large-scale screening.

The platform is able to carry out functional tests of different ion channels, enzyme assays (phosphodiesterases, kinases, phosphatases), cytotoxicity assay in different cell lines (including human tumor lines), solubility tests and preliminary pharmacokinetic and Toxicology tests.

Our professional staff is specialized in the evaluation of different aspects of the screening planning, validation of targets, drug discovery, design and automation of tests, and in the use of software needed for the storage and automated data analysis. In addition, this platform is complemented by the in silico screening unit.

SAFETY AND TECHNOLOGY

CLINICAL ASSESSMENT