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Free Download of Surflex Bioformics platform for Windows PC. It is a complete software suite for advanced molecular modeling and the discovery of drugs. It includes various modules to manage different aspects of computational chemistry, from the elaboration of small molecules to virtual screening and to the forecasts of binding affinity. Similarity, docking and xgen and affinity. Each module is designed to simplify the specific discovery of drugs and molecular modeling activities, providing researchers with a robust and efficient workflow.
Tool module
The tools module is focused on the preparation and processing of small small molecules. It offers a suite of functionality that guarantee rapid and accurate management of molecular data.
functionality and benefits:
- 2D 3D Conversion: transforms smiles or SDF input into structures 3D.
- detection of chirality: identifies and lists the chiral centers.
- protonation: regulates the states of protonation of molecules.
- compliant generation: produces different conformations of molecules.
This module uses the MMFF94SF force field for the derivation of the structure, ensuring high precision. It is particularly skilled in the elaboration of the macrocyclic ligands and can incorporate the NMR restrictions, which is crucial for large peptide macrocycles. Method, making it an invaluable tool for virtual screening and the forecast of laying.
Functionality and benefits:
- virtual screening: efficiently screen the large molecular databases, with higher speeds to 20 million compounds per day on a single core.
- forecast of the laying: provides highly accurate laying forecasts.
- Multiple ligand alignment: aligns more ligands for comparative analysis.
The virtual screening capabilities of the module are practically superior, making it a powerful tool for high performance screening.
Docking and Xgen modules
These modules provide a complete solution for virtual screening, the forecast of laying and the modeling of the X -ray density of Ligandi.
characteristics of the docking module:
- PDB recovery: automates the large -scale recovery and processing of the PDB structures.
- Alignment of the bond site: USA PSIM for surface based alignment.
- selection of the pocket variant: automatically select the protein conformations relevant for virtual screening.
functionality of the XGEN module:
- modeling of the density of the ligand: uses conformational ensembles for the refinement of the royal space.
- rational of X -ray density:
produces chemically sensitive conformators with low deformation energy, improving the adaptation to the density of X -rays.
these modules are highly validated and can manage non -macrocyclic and macrocyclic ligands with high precision.
affinity module
The affinity module uses the Qualsa method to predict the binding affinity and the laying of the ligand, integrating automatic learning to improve the predictive accuracy.
Functionality and benefits:
- forecast of binding affinity: provides quantitatively the binding affinity using models physical.
- Placing forecast: carefully provides for the ligands’ bond methods.
- modeling of the model: items refined the models with new data, improving accuracy over time.
This form creates complete models that approach the causal bases of protein-ligand interactions, making it a unique and powerful tool for the discovery of drugs.
