Mcule Winter Holiday Schedule - 2024

We would like to kindly inform you about the operating schedule of the Mcule Office during this year’s holiday season. Our office will be closed on December 24th, 25th, 26th, 27th, and January 1st. However, we will be open and ready to receive packages and ensure uninterrupted shipping on December 23rd, 30th, and 31st.

When planning your orders, please also take into account the holiday schedules of our suppliers, as detailed in the table below.

We deeply appreciate your trust throughout 2024 and look forward to continuing our support in the year ahead.

Wishing you a peaceful holiday season and a prosperous New Year!

Warm regards,

The Mcule Team

Mcule Winter Holiday Schedule - 2023

We would like to inform you that our office will be ready to accept your incoming packages throughout the entire winter holiday season, with the exception of December 25th, 26th, and January 1st, when Mcule's office will be closed. Shipping will continue without interruption when our office is open. When planning your orders, please also take into account the holiday schedule of our suppliers, as detailed in the table below.

We are delighted to continue supporting you in 2023 and in the upcoming year!

Wishing you a delightful holiday break and a prosperous New Year!

The Mcule Team

Mcule's 2022 Winter Holiday Schedule

We would like to inform you that our office will be ready to accept your incoming packages throughout the whole winter holiday season except for the 26th of December when Mcule's office is closed. Shipping will also be continuous when our office is open. When planning your orders, please also consider the holiday schedule of our suppliers which you can find in the table below.

We are happy to support you in 2022 and in the upcoming year, too!

Have a delightful holiday break and a prosperous new year!

The Mcule Team 

Mcule's 2021 Winter Holiday Schedule

We would like to inform you that Mcule's office will be closed on 24th December. On the rest of the days, we will be available for you and accept the incoming packages. The last packages will be shipped on 28th December for this year. We have also gathered the holiday schedules of some of our supplier partners in the Table below. We kindly ask you to consider it when placing your orders in the following weeks.

We wish you a Merry Christmas and a Happy New Year!

Mcule KNIME nodes have arrived to boost your drug discovery workflows!

We are happy to announce that millions of in-stock and synthesizable compounds are now available through the new Mcule KNIME nodes:

• Mcule searches KNIME node: aggregated space of 46 million purchasable structures, screening compounds, and building blocks;

• Mcule ULTIMATE searches KNIME node: 126 million novel, virtual molecules that we strictly filtered and selected by our high end ULTIMATE technology.

KNIME’s public platform is an excellent tool to build strong, customized workflows for your research projects and now you could integrate Mcule nodes into your data mining process to quickly gather real-time purchasable compound data directly from our up-to-date database.

You can query molecules using SMILES, InChI, InChIKey, Mcule ID and many other formats and can explore new possibilities by fetching several data (price, delivery time, purity, availability and amount) of the compounds available at Mcule.

Are you a KNIME user? Request an API token via email after a free user registration on mcule.com/accounts/signup/, and start using our new functions today! 

If you are not a KNIME user yet, but still want to access the Mcule database, we would be happy to show you around on our web platform, or provide you with API access so you can integrate our database and tools into any system that you are currently using.  

 

Please feel free to reach out with any IT-related questions to support@mcule.com, or with any general inquiries to info@mcule.com!

Why getting molecules (made) is easier than ever - a Webinar by Mcule and PostEra

We will hold a free webinar together with PostEra on the latest advancement on finding and sourcing compounds for your research. 

 

PostEra will introduce for the first time Manifold, their latest tool for retrosynthetic analysis and we will tell you how Mcule has contributed to its development.  

 

During the talk, we will also discuss one of PostEra’s well-known projects, Covid Moonshot.  

 

This event will be useful for anybody who is looking to expand their toolbox with retrosynthetic approaches and streamlined processes to acquire screening compounds, building blocks and to facilitate custom synthesis projects.

 

Please register here!

ULTIMATE database is now accessible through Pharmit!

Mcule’s new ULTIMATE database has been recently made available on Pharmit’s virtual screening platform. Scientists can now utilize this excellent synergy to use the platform for carrying out structure-based pharmacophore modeling and virtual screening. With 122 million novel compounds, ULTIMATE is an excellent database to search when scaffold hopping, navigating out of patented space, or identifying new chemotypes.

“We are very happy that Pharmit has integrated ULTIMATE, and hope that the whole scientific community will benefit from this integration” - Robert Kiss, CEO of Mcule

“ULTIMATE is an excellent complement to our platform, Pharmit users will surely find it useful for their projects” - David Koes, Assistant Professor at University of Pittsburgh

About Mcule:

Mcule is a chemical marketplace for drug discovery with services based around small-molecule compound sourcing. While the traditional Mcule database aggregates chemical suppliers to cover the “in stock” chemical space, ULTIMATE contains 122 million novel compounds that can be delivered with an 80% success rate in 2-6 weeks and have fixed prices. The company also provides solutions for sample preparation, solubility inspection, and independent QC analysis.

About Pharmit:

Pharmit provides an online, interactive environment for the virtual screening of large compound databases using pharmacophores, molecular shape, and energy minimization. It enables users to search for small molecules based on their structural and chemical similarity to another small molecule, with the goal of identifying those that bind to a target molecule (typically a protein receptor or enzyme).

Please visit the Pharmit and ULTIMATE website for more information:

http://pharmit.csb.pitt.edu/

https://ultimate.mcule.com/

Project-specific subsets of the ULTIMATE database are now available from Mcule!

As many of you know, we have recently released our database of 122 million completely novel and synthetically feasible compounds, the ULTIMATE database. https://ultimate.mcule.com/ 

Our cheminformatic team has created focused ULTIMATE libraries to jumpstart your project without the need to search in the full chemical database.

For a detailed description and to access the ULTIMATE subsets, please reach out to us at support@mcule.com

Collection of 122 million novel and synthetically accessible compounds

Mcule introduces the 1st release of the ULTIMATE database.

Mcule has officially launched its own developed database of novel and synthetically accessible compounds.

The 1st version of the ULTIMATE database contains over 122 million compounds with known prices, 80% synthetic success rate and 2-6 weeks delivery time. ULTIMATE is based on robust reactions and off-the-shelf building blocks of our supplier partners such as HTS Biochemie, Key Organics and Life Chemicals.

Our web application provides a comfortable way to discover this novel chemical space online. Please visit: https://ultimate.mcule.com/

If you want to download the ULTIMATE database, reach out to us at support@mcule.com.

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.

About Instant Quote

Instant Quote is an end-to-end online solution for quote generation, ordering and tracking. It basically spans the whole procurement process that is painful and time-consuming and scientists hate it. It helps to find the best offer for a selected set of compounds and get them delivered to your lab.

We have developed Instant Quote to make life easier for scientists working on drug discovery projects or just ended up with a task to procure multiple compounds. We went through this a few times ourselves and we didn't like it. It takes so much time to contact and negotiate with suppliers, check the availability of compounds, try to calculate the best combination of products and suppliers, consider project deadlines, etc. To eliminate these painful parts of compound procurement was part of the Mcule mission.

Benefits

The main benefits in a nutshell: Instant Quote eliminates e-mail communications from the whole process, thus it saves valuable time for scientists and procurement managers. Its unique algorithm calculates the best price and fastest delivery quotes in a minute. It can greatly reduce costs by comparing and optimizing compound prices, supplier discounts, small order fees, delivery costs, customs duties and reformatting options.

Here is how it works

If you have created a collection containing your selected compounds, just click on the orange Quote in the top right corner of collections. We will ask for some basic information required for quote calculation. For example, you can specify the preferred and the acceptable minimum amounts per compound, min. purity, max. delivery time and the supplier catalogs (grouped by stock information up-to-dateness) to be included in the quote calculation. You can also select the delivery format here. We can implement any customer-defined formatting option to Instant Quote in a few days and it will be displayed in your personal account. This can be particularly interesting for organizations frequently ordering in a special format (custom vials / plates, DMSO solutions, etc.). After filling out the Quote form, the best price and fastest delivery quotes will be calculated on-the-fly.

The algorithm

We developed a unique optimization 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. Since the same compound is typically available from multiple suppliers and there are many parameters to consider during quote generation, the manual price and delivery time optimization could be very challenging even for a relatively small order. Additionally, requesting stock availability information is time-consuming especially when the information has to be requested by e-mail.

Our unique quote generation algorithm first automatically checks the stock availability for your selected suppliers. For almost 6M products we have access to the supplier's current stock levels that makes Instant Quote generation particularly reliable. In the next step, our algorithm finds the best product matches by minimizing the total price and the delivery time. Instant Quote generation typically takes 1-2 minutes even for thousands of compounds. After the optimization algorithm finishes the generated quotes will appear in the Quote list view.

The quotes

You first get a quick summary that we call the Quote list view. We list here the best price and the fastest delivery offers separately if the two differ. Click on “See details” to see the break down of the total price of the individual quotes and most importantly to fine-tune the quote by excluding particular compounds. After you selected the products you want to remove, click on the “Remove selected and recalculate” button and a new quote will be generated for the remaining products on-the-fly.




You can fine-tune the quotes based on Effective price, stock availability and purity information. After you finalized your quote, you can save it and export it in PDF or Excel formats. You can go back any time when you are ready to place the order. Optionally, you can specify a Purchase Order number and upload a PO file issued by your company / institution.

Order tracking

After you placed the order, you can track its status online by checking its unique URL. You can also request status updates and we will email you when the status of your order gets updated.

Delivery

All your ordered products will be delivered to you as a single package and we provide complete EU and US customs clearance service (customs duties and taxes are paid by us). Mcule does not charge any hidden customs costs to its customers.

Test Instant Quote!

If you would like to test Instant Quote, you can freely access it until 31/03/2014. To get started, run a quick compound search on Mcule!

For more information on Instant Quote, please check our brochure and quick user guide.

What would you rather do?

 

If you like administration, please stop reading now.

Otherwise, find out more about Mcule's brand new product: INSTANT QUOTE. It will make screening compound ordering a joy.

Have a great day!

The Mcule Team

New features and new pricing

We are after a very interesting development period with several interesting features and changes, so here is what's new on Mcule:

NEW FEATURES

1. New navigation menu

We revised our menu to make it more straightforward. Now we have grouped things as follows:

• Hit Identification (things for virtual screening and library design - primarily based on Workflow Builder including pre-populated workflow templates, plus the Database Download page)
• Lead Optimization (these are the popular 1-Click Applications for quick validation of chemistry ideas by docking, property profiling and toxicity checking plus the scaffold hop idea generator)
• Find Chemicals (basic searching options for a single or multiple queries)
• Collections (you know this one already - you can find all your search results here)
• Instant Quotes (this one is new, see more below).

2. Instant quote

This is going to be a killer feature for compound procurement managers and it does what it says: Instant Quote generates price and delivery time quotes on-the-fly for a set of compounds. We have a nice brochure on this, and a more detailed blog post is coming soon on this feature. But here is a few words because we are really psyched about it:

You can make a compound selection by using some of the basic searching tools (Find Chemicals) or run e.g. a virtual screen, click on Quote, fill out a short quote form, and Instant Quote will generate a quote on-the-fly. And this is great! Here is why: we check the availability of all potential products that can be included in your quote on-the-fly (we have live and batch stock availability handlers for most of our suppliers). Plus (and this is the big deal) we solve a serious combinatorial problem of matching particular products to each of your selected compounds. This is not trivial, just think of 10 compounds, and 5 potential suppliers for each of them: that's 5 x 5 x 5 x 5 x 5 x 5 x 5 x 5 x 5 x 5 potential quotes, and our algorithm finds the ones with the best price and fastest delivery. And it works for even thousands of compounds. More on this soon...

3. 1-Click Application history (Lead Optimization)

We realized that 1-Click Docking and 1-Click Scaffold Hop are among your favorite tools. It is really easy to run these calculations and you get the results in a few seconds. However, in some cases it makes sense to see and compare multiple results and you might want to go back to one of your previous calculation. Now you can do that by clicking on the See history link at the top of 1-Click Docking and 1-Click Scaffold Hop.

NEW PRICING

We've got feedback that the previous pricing plans were too complicated, so we made them simple. We have put together three packages:

Basic

This is primarily meant for procurement managers and for those who frequently orders compounds and would like to optimize the costs (it contains Instant Quote). Plus, it is a great starter kit for modeling.

Advanced

This package offers a reasonable package for small-, and medium-sized companies and academic research groups containing all the major features with very reasonable limits that enables to run several projects in parallel.

Ultimate

This is an enterprise solution: full feature set with a practically infinitive computational capacity. To see the full comparison, check out the Pricing page.

We still offer the Free package for those who want to test out our system. It has to be mentioned that docking target upload is now only available for subscribed users, but you can still use what you have already uploaded. On the plus side, we provide some 1-Click Application history for the free users as well.

If you want, you can request a 7-day trial including all major features.

I hope you will find the new features and packages attractive. But if you need something customized, you can always tell us, you know that. Contact us, and we will try to find the best solution for you.

Cheers from:
The Mcule team

39 FDA drug approvals in 2012: everything is back to normal(?)

FDA approved 39 new drugs last year. This is great news no question about it. First thought is for celebration. Indeed. We needed this, and that's good news for all of us working in the drug discovery industry. Taking the large lay-offs, especially in the US, affecting thousands of people, I think this gives back something, at least the hope that this trend is about to change. But is it? I think it is worth digging a bit deeper and see what were the keys for this success. As demonstrated at BioSpring, 50% of the approved drugs were basically in-licensed by big pharma and 100% involved some SME (small/medium-sized enterprise) as a partner during discovery/development. What does this mean? If I would work for a big pharma company, I would probably not feel assured about future, as these numbers suggest as least for me that innovation is coming from SME and it is acquired or in-licensed by big pharma. One might also see trends like big pharma becoming investors and it is the SME that is focusing on discovery. I think this is normal and have nothing to do against great scientists working at big pharma. This is really not about which scientists have better capabilities, are they innovative or not, so don't take this personally. I think this is about what Steve Blank said once (can't remember the exact words, sorry). Imagine someone working at McDonalds coming up with the idea on a nice, sunny morning to prepare the burgers based on a new recipe. What would happen? He would be convinced to stop this non-sense and get back to work, and if he is still not getting it, he will be soon on the road to seek a new job (or starting his new shop based on the new recipe). I think there is an analogy to the pharma industry. Big pharma is good in execution, but that is probably not enough and is not the reason for the high number of new approved drugs on the market. Opinions?