The main aim of Molsoft's Contract Research and Consulting Services is to help
in the advancement of our client's research and development objectives through
lasting and collaborative relationships. We provide solutions to specific
scientific problems in the area of drug design, improvements in workflow, and
the management of data, information, and knowledge, tailored directly to our
customers' needs. See our Success Stories site to see some of our published achievements using MolSoft's proprietary ICM software.
Molsoft's Contract Research and Consulting Services offer a method for Molsoft
clients to leverage their resources - by being able to undertake large projects
without making the investment in hiring, training, equipment or the required
ramp-up time. Molsoft's clients can maximize their existing systems while meeting
the needs of their own customers in a more efficient and timely manner.
Drug Discovery Services
Protein Modeling and Target Prioritization
By applying MolSoft's acclaimed ICM modeling tools we can build three-dimensional models and fully evaluate several candidate target genes.
Example projects might include:
- Building and optimization of three-dimensional model for each target of interest based on existing homologues with known structure.
- Identifying all potential "drugable" sites and pockets in a protein crystal structure or model.
- Evaluating model errors and structural flexibility around sites of interest.
- Docking all known ligands to the binding sites of a target to validate a ligand binding pocket model.
- Re-docking the ligands to flexible representations of binding sites to improve the pocket models for further virtual ligand screening.
- Investigating the structural effects of mutations on a protein structure.
- Prediction of protein-protein interfaces and interactions using MolSoft's ICM protein-protein docking software. Read about some success stories here.
Small Molecule Drug Discovery using MolSoft's Virtual Ligand Screening Tools
The highly specialized research environments of life science industries require
an experienced understanding of the drug discovery process. Many prescription
drugs are the result of small molecules that were synthesized in large
combinatorial libraries and tested ad hoc against potential targets. This
random approach requires substantial capital investment and yields a minimal
number of potential drug candidates. As an alternative to performing
traditional high throughput screening, Molsoft's Virtual Ligand Screening
methodology can conduct in silico high throughput screening of multi-million
vendor or combi-chem compound libraries while experimentally testing only a few
hundred or thousand of candidates. Using Molsoft's advanced technology
software, chemical structures can virtually interact with a target and
dynamically modify the chemical structure to induce a better interaction.
Molsoft has been a leader in modeling and docking technology and through
continuous development and growth intends to maintain this position.
See some of our published small molecule discovery stories here.
Cheminformatics Solutions
Cheminformatics solutions are commonly applied during the lead qualification
and optimization process as it applies to small molecules and proteins.
Molsoft's Cheminformatics applications include structural analysis, simulation
and molecular libraries. Molsoft in a collaboration with Biovitrum AB, Sweden,
is co-developing a Cheminformatics Client System using Molsoft's proprietary
programming languages and libraries. This product, called BeeHive, is already
being used by Biovitrum and the Structural Genomics Consortium as a program manager and database interface for
chemical searches, analysis, and integration. We also provide services for developing custom database and information management systems. For example, we recently developed the ChemDiv's Chemistry on Demand E-Shop.
Software Development
Molsoft's Contract Research and Consulting Services division also provides
software development using our libraries of routines for scientific data
analysis and molecular manipulations. Molsoft develops interface software and
the infrastructure necessary to allow communication between instrumentation
controls and the data produced by those controls. The software developed is
able to manage the data generated, to permit access to the databases of
generated data, and to permit visualization and analysis of the data.
Results Communication
Once a milestone has been achieved or the project has been completed, MolSoft's scientists will communicate the results to the client in a number of ways.
- Delivery of a single file with all the results fully annotated.
- Delivery of the results in a fully interactive web page using ActiveICM.
- Delivery of the results in a portable formate (e.g. a PDB file, SDF file, csv, Excel or high resolution image.
Our scientists are also available via conference calls or WebEx to discuss the results.
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