Free compounds from Mcule, designed against COVID-19

Mcule and its partners are contributing to the work of the scientific community against COVID-19 by carrying out computational studies to identify potentially effective compounds against relevant targets (like the spike protein of SARS-CoV-2) and shipping them free of charge for research labs that are working on a SARS-CoV-2 related project.

If you work at a research group / CRO that is capable of carrying out experimental screening against SARS-CoV-2, please reach out to us with a brief description of your company/research project.

This is an urgent call, please write to us at info@mcule.com if interested!

Evidences for G4-DNA binding by an amino acid with anticancer activity

Congratulations to Fik-Jaskólka et al. for their recent paper presenting evidence for G4-DNA binding by a synthetic alkyne-containing amino acid with anticancer activity!
https://www.sciencedirect.com/science/article/abs/pii/S1386142519312740?via%3Dihub

Mcule cheminformatic team was honored to provide molecular docking support for this research!

New opportunities for academic research scientists

       As an online drug discovery platform, we have been helping pharmaceutical companies in the early phase of research processes. Although our compound sourcing solution and advanced computational tools have been continuously found helpful in the pharmaceutical industry, we are convinced that our capabilities could also be advantageous for academic research scientists.

   
       Mcule is the largest chemical webshop with more than 35 M compounds. In addition our platform contains multiple computational tools for searching and virtual screening, e.g. large-scale docking, scaffold hopping, diversity selection and property calculator. We intended to make our services easily available to use in academic research projects. We therefore introduced a subscription plan for academic researchers to get access to our advanced tools and higher limits for a reasonable price, even for short-term (1,3,6-month) projects.

     Moreover, with the help of our online price optimization algorithm one can easily finalize the virtual screening procedure by ordering the selected compounds. The best price and the fastest delivery time quotes are automatically calculated, and it is up to you which one you select. After generating a quote an effective price of products and suppliers will be displayed which could ease on your budget by removing the largest contributions to the price.

Get more information about the special pricing for academic users here,
https://mcule.com/pricing/.

Ultimate Database Project

  Have you ever dreamt about the possibility to have access to the vast majority of molecules being relevant in the pharmaceutical industry?  Now it is finally becoming real. Mcule has introduced the idea of a super-sized chemical library and announced the start of the so-called ULTIMATE DATABASE PROJECT.

  Our aim is to create a database of 500 million compounds, which would include completely novel molecules predicted to be synthesizable but not yet synthesized. Compounds should meet the following standards to be considered in the Ultimate database: minimum of 80% success rate of synthesis, maximum of 6-week delivery time and fixed prices.

  A database of this size has yet to be made applicable for everyday use, and its integration with computational tools has always been a very challenging task due to the high demands of IT infrastructure to handle such a large size. However, using the online interface in our website one can easily access the full database, filter among the compounds, generate a quote, and complete the order. Thus, it has never been easier to identify more hits, eventually leading to reduced time and costs needed to be invested into the discovery of a new drug candidate.

By ourselves we wouldn’t be able to achieve our goals, therefore we seek supplier and custom molecular synthesis partners who would like to contribute to this great cause.

As for suppliers, our subscription form can be found here. 
For users, registration for an early access is available here.
Please see our website for more information, https://mcule.com/ultimate-project/.

Needles in the haystack

Here is a short post on a recently published article discussing our Ultimate database project that is just about to launch (article is in Hungarian):

Mcule - the largest chemical webshop

Mcule, as considered to be an excellent solution for problems arising from the complexity of a drug discovery process is now even more dedicated to help your company achieve greatness. 

Having already contributed to research projects by providing essential services to pharmaceutical companies, it became very clear that the possibilities had still not been entirely utilized. Our services have long included molecular modelling tools, database of millions of compounds and covered all the subsequent duties that might come up during compound orders. Beyond that, it is all completely online, and easily accessible through our website:  https://mcule.com/.

Now one could think that with a long-awaited solution being so complex in hand what else is left to be done?

As long as the success rate of drug research is stuck at its current value, there is always going to be space for improvement. 

We proudly present that our database now contains around 36 million unique compounds,

approximately 5 times of the size of the second largest database considering chemical webshops.

Using a database of this size could be advantageous for several reasons. Upon the increase of the number of hit molecules your chance ending up with a potentially drug candidate is also growing. Moreover it is less likely for you to be working on the same exact scaffold another company has already put some effort into.

Thanks to the many supplier catalogs we have managed to integrate into our system, a broad range of molecules are now available benefiting the always cumbersome initialization step of a drug discovery project. By just a few clicks, you can place an order for thousands of unique molecules with the optimized price or delivery time calculated.

Around 6 million compounds are pre-synthesized, hence are available in-stock.
The rest, 30 million molecules can be synthesized in one or two steps. For instance for a 6-week delivery deadline we operate with a success rate of 80%.

Please feel free to make use of our extended database, which you can find in our website:
https://mcule.com/database/.

Start your drug discovery campaign with our help, and make the first steps much simpler!

Mcule Research Accelerator Program

Mcule accelerates early-phase drug discovery by its integrated molecular modeling tools, computational capacity and high-quality compound database. In the framework of our Mcule Research Accelerator Program, we are providing powerful molecular modeling tools (e.g. large-scale docking, diversity selection, scaffold hopping with FTrees Visual Similarities) plus computational capacity for free for the best applicants. Continue reading for more details:

Academic life is very busy. Doing research and teaching at the same time, working on grant applications or PhD thesis. Time is running fast and it is difficult to cope with all tasks and duties. We think that Mcule can spare you a lot of time by accelerating your drug discovery research projects. How does it work? The integrated Mcule platform can be quickly set up to run virtual screens on millions of commercially available compounds by using molecular modeling tools. Everything is online and can be executed by just a few clicks. For example, take a look at the following workflow:

This is a huge funnel. On the top you can set the input molecule collection (e.g. the full Mcule database containing over 5 million purchasable compounds). At the bottom, you can define the output. In the middle you can set filters that will keep the desired molecules only. You can set physicochemical property filter, eliminate compounds containing potentially toxic substructures (REOS filter), apply diversity selection (to eliminate close analogs and generate a diverse set of scaffolds), molecular docking to find ligands that fit to the binding site of your target and more. All your search results and workflows are automatically stored in your profile.

We already have a free package that you can sign up for here. In the Accelerator Program, we provide an elevated tool and limit set. Please note that the limits can be adjusted to your project needs, but here is what we offer by default.

After identified the virtual hits (ligand candidates), you can generate the best price and fastest delivery time quotes for the compounds by just a few clicks. Read more on Instant Quote.

Interested? Please submit research project plans (1 page max) to info@mcule.com (subject: Application to Research Accelerator Program).

In case you need help for the first steps, you can check the Mcule documentation for more information. Need help? Feel free to contact us and we will guide you through the first steps.

See the official website of the Accelerator Program.