Contents
VLifeMDSTM (Molecular Design Suite), is a Medicinal Chemist’s workbench for computer aided drug design (CADD) and molecule discovery. VLifeMDS is completely scalable and customizable to address the variegated problems in molecular design and prediction of new molecules. VLifeMDS facilitates comprehensive in-silico approach to design, visualize, predict and analyze the small molecules as well as proteins and study their interaction.
Using VLifeMDS researchers can implement their ideas very easily. Functionally modular structure and unique software architecture makes VLifeMDS a closely coupled collection of mutually independent modules. VLIfeMDS consists of following modules: Engine, QSARPlus, 3D QSAR, ChemDBS, LeadGrow, ProViz, BioPredicta, and MolSign. These are stand-alone products.
Modules
Engine is the lynchpin of the VLifeMDS software suite. Engine module contains all basic molecular modeling capabilities such as building, viewing, editing, modifying and optimizing a molecule. Engine module allows to read and write files in VLifeMDS as well as other formats.
BioPredicta allows to conduct study of biomolecules such as proteins, DNA/RNA, polypeptides and so on using following techniques: building models, optimizing geometry, docking and so on.
COMBINE enables analysis of comparative binding energy leading to better understanding of ligand-receptor interactions. For each ligand considered, intermolecular and intramolecular energies are calculated for the ligand-receptor complexes, the unbound ligands and the receptor, using MMFF force field.
ChemDBS helps in querying and searching through multiple databases using multiple criteria and building user specific databases. It uses various search methods based on 2D substructure, 3D substructure, descriptors, fingerprint and pharmacophore based search.
LeadGrow generates library of molecules using templates and user chosen substitution groups with a facility to define template and to add functional groups to existing list.
QSARPlus makes use of work-sheet facility that allows evaluation of 1000+ molecular descriptors and calculation of QSAR equation using several regression methods. 3D QSAR with kNN MFA provides better interpretation for 3D data.
MolSign provides pharmacophore generation, identification and analysis.
ProViz provides facility to evaluate and visualize various three dimensional properties including quantum mechanical properties of molecules.
Fetures
*Molecular Builder and Editor *Molecular Modifier - Change the name of a molecule. - View and change the Z-matrix of a molecule. - Change the chirality at a chiral center - Change the torsion of a rotatable bond. - Change the ionic charges and atom types. - Change the van der Waals radius for a particular atom using the Element properties and the color scheme can be customized. *Energy Minimization *Conformation Analysis |
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*Homology Modeling *Protein Analysis - Performing protein local geometry check - Identification of residues crossing in protein model - Visualization of Ramachandran plot - Cavity identification - Channel identification - Ligand interaction visualizer |
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*Database management *Analysis of hits *Descriptor based search *2D/3D structure based search *Pharmacophore based search *Fingerprint based search |
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*Library Generation *Focused library generation using descriptor screening *Lipinski's Screening *Diversity analysis *Predict activity |
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*Molecular Descriptors Calculation *Preliminary Data Analysis *Data Preprocessing *Data Selection *Variable Selection Method *Model Building Method *Model Validation *Prediction |
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*Generate Conformers *Feature Extraction *Pattern Identification *Scoring *Results |
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MDS Engine
System Requirement
- Operating Systems : Windows NT/2000/XP
- Recommended Hardware
- Minimum free hard disk space : 1 GB
- Minimum required memory : 1 GB
- Operating system version numbers are the suggested minimum versions.
- Graphic Cards : The majority of graphic cards that support hardware-accelerated OpenGL.
Download
License
- VLifeMDS를 구매하시고자 하는 분은 상단의 '견적의뢰'를 작성하시거나 직접 저희에게 연락을 주시면 구매절차에 대해서 말씀드리겠습니다.
연락처 : 031)278-0061, core@insilicogen.com
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