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Confused about which plan to choose?
Tell us what kind of projects you are working on and we'll let you know which package would best fit your needs.
Do you need a customized solution?
Contact us, if you need a special plan with customized tools and limits. Our consultants will be happy to discuss your special requirements and can prepare a customized solution that perfectly matches your needs.
What does "Academic pricing" mean?
We offer very attractive pricing plans for academic users. If you apply for an academic subscription, we need to review your status and check if you are eligible for the academic discounts. This review process typically takes 1-2 business days. If your academic status gets approved you will get access to all academic benefits. You can see the academic prices by ticking the "Academic pricing" checkbox in the header.
What does "Payment period" mean?
Subscriptions are offered with 1, 3, 6 and 12 months payment periods. The price is not a linear function of the time period. The first invoice is issued at the time of ordering for the selected period. After the end of the payment period, a new invoice is issued for the subsequent period. Subscriptions can be ended at any time, in which case no new invoice will be issued for the subsequent period. Access to the features of the subscription package will be terminated at the end of the ongoing period.
Questions? Concerns? Contact us at [javascript protected email address].
FTrees Visual Similarities
FTrees Visual Similarities is a highly efficient tool for scaffold hopping and ligand-based virtual screening. Its underlying topological descriptor (the Feature Tree) captures connectivity and physico-chemical properties of functional groups. The reduced graph representation that preserves the pharmacophore characteristics of the ligands in a fuzzy way enables the identification of novel scaffolds. Moreover, the topological Feature Tree descriptor makes similarity assessment extremely fast compared to 3D approaches and is also exempt from the uncertainties of 3D coordinate calculation.
The optimum similarity of two descriptors is defined by an alignment, so an SAR may be readily detected. The output of FTrees Visual Similarities is not only a similarity score, but the underlying substructure contributions can be also displayed with very intuitive visualization for each query-target pair.
FTrees has been widely used in industrial and academic settings for many years. It has been shown to be highly successful in numerous projects by various customers in lead finding, HTS data analysis and general virtual screening applications.
FTrees Visual Similarities is not available in the Basic plan.
Advanced plan provides 10M calculations (input molecules) per month.
Ultimate plan provides infinite number of calculations (input molecules) per month.
Main advantages: scaffold hopping, high hit rates, no target structure needed, speed
More information about BioSolveIT FTrees: www.biosolveit.de/FTrees/
Physicochemical properties
Physicochemical properties critically affect pharmacokinetic and pharmacodynamic properties of ligands. For example, high logP (> 5) and molecular weight (> 500 g/mol) are typically associated with unsuitable ADMET profile. Presence of adequately charged functional groups in the ligand can be critical for high-affinity binding. Careful selection of physicochemical properties is therefore crucial for the identification of hits suitable for further drug development.
Basic plan provides access to physicochemical properties calculated by open-source tools.
Advanced plan grants you access to about 40 properties (incl. pKa, logP, logD) calculated by the widely used Calculator Plugins of Chemaxon, which have been developed and optimized for many years and the calculated physicochemical properties show excellent correlation with experimental results. The properties are calculated with default parameters and they cover many properties that are available from the Calculator Plugins of Chemaxon. You can filter the mcule database by these properties and export the properties together with the molecules.
Ultimate plan includes all properties of the Advanced plan, plus 18 built-in calculators (incl. pKa, logP, logD) for on the fly generation of properties with custom settings and parameters. On the fly generated properties can be also used for filtering and can be exported.
More information about Chemaxon Calculator Plugins:
https://docs.chemaxon.com/display/docs/calculator-plugins-user-s-guide.md
Docking package
Molecular docking is an approach that predicts the binding orientation of one small molecule at the binding site of a macromolecule and estimates the free energy of binding. Docking therefore plays a critical role in structure-based drug design projects, where the binding affinity of thousands or even millions of compounds should be assessed to identify potent inhibitors or activators of therapeutically relevant macromolecules, such as receptors, enzymes and ion channels.
The Vina docking algorithm has been developed by Oleg Trott et al. [Trott O, Olson AJ. J. Comput. Chem. 2010, 31, 455-61] and its robustness and high accuracy made it one of the most frequently used docking tools. Large-scale docking calculations and the necessary IT infrastructure, data storage and management are all included in the Docking package.
Basic plan offers 50,000 docking calculations (input molecules) per month that is suitable for running 1 or 2 medium-scale virtual screening campaigns.
Advanced plan provides 500,000 docking calculations (input molecules) per month enabling multiple large-scale virtual screens.
Ultimate plan offers 5 million docking calculations (input molecules) per month that gives a practically infinite resource for docking calculations.
More information about the Docking package: http://doc.mcule.com/doku.php?id=dockingvina
Procurement plus
Compound procurement from multiple sources is typically not a trivial task, but we make it easy for our users. Our extremely fast and easy-to-use web interface helps to find chemicals in no time and your selected compounds will be delivered to you as a single package.
The Product filter enables to filter the mcule database by stock availability, price, delivery time, chemical suppliers, catalogs, minimum purity, etc. Filtered subsets of the mcule database that are available for quick delivery can serve as input collections for virtual screening campaigns with strict deadlines. Subsets filtered by certain price and purity criteria might be particularly useful for the expansion of in-house compound decks.
The Instant quote feature generates price quotes including delivery times on-the-fly for a selected set of compounds. This feature makes a very large impact on compound procurement as it makes the process fully online and automatic. It also allows price optimization as the effect of including / excluding particular compounds and modifying delivery parameters become transparent.
Basic, Advanced and Ultimate plans all include both the Instant quote feature and the Product filter. Additionally, they all provide access to download the full mcule database including supplier and procurement information.
More information about the Product filter: http://doc.mcule.com/doku.php?id=productfilter
Instant Quote
Instant Quote is a fully automated, customizable, online solution for screening compound selection, quote calculation, ordering and shipment tracking. It eliminates unnecessary e-mail communications. It utilizes our unique algorithm which calculates the best price and fastest delivery quotes by comparing and optimizing compound prices, supplier discounts, small order fees, delivery costs, customs duties and reformatting options. It allows the user to exclude compounds based on their effective price, and it recalculates the quote on-the-fly. Instant Quote reduces screening compound sourcing costs especially for large orders where manual optimization is not possible (many suppliers, different price schemes, delivery options, etc.). Additionally, the elimination of e-mail communication saves valuable time of scientists and procurement managers.
Basic, Advanced and Ultimate plans all include Instant Quote.
Product filter
Product filter enables to filter the mcule database by stock availability, price, delivery time, chemical suppliers, catalogs, minimum purity, etc. Filtered subsets of the mcule database that are available for quick delivery can serve as input collections for virtual screening campaigns with strict deadlines. Subsets filtered by certain price and purity criteria might be particularly useful for the expansion of in-house compound decks.
Basic, Advanced and Ultimate plans all include Product filter.
