Up-to-date molecule database

Mcule provides a comprehensive, carefully curated database of commercially purchasable molecules immediately available for screening. Virtual hits from this vendor compound database can be downloaded as data files, ordered and delivered easily through our website.

Virtual screening

Virtual screening is a cost-effective technology that can identify novel ligands for biological targets (e.g. receptors, enzymes). It is capable to select compounds from large databases with the highest probability of being active on a particular target. This prioritization enables the users to screen the most promising molecules only, and not waste any chemicals, human resources, pharmacological/biological screening infrastructure on likely inactive molecules. At mcule.com we offer you state-of-the-art, easy-to-use virtual screening tools to optimize your search process.

Integrated cheminformatics

Virtual screening tools are primarily designed for cheminformatic professionals. Even for those familiar with programming it is a time-consuming process to integrate different tools into one workflow. At mcule.com you can either use one of our default workflows, or design, evaluate and test your own one by joining your preferred screening filters seamlessly from a large number of available tools. The output of one screening step can be the input for another one. The goal of mcule is to provide high quality and partly free services for all those familiar with virtual screening (cheminformaticians, molecular modellers, etc.) and at the same time bring this technology closer to people who are new in the field and/or not familiar with programming.

Cloud-based infrastructure

The throughput of virtual screening is primarily limited by the available computational resources. At mcule.com we provide you with unlimited computational resources by integrating virtual screening tools with cloud technology. This means that you can get access to an incredibly high number of CPUs and get your results almost instantly. We minimize the resource usage of virtual screening pipelines and you pay only for consumed CPU cycles.


Most of those familiar with virtual screening (or their procurement managers) know that one of the most painful part of the whole process is the acquisition of the virtual hits. At mcule.com you only need to select your compounds of interest and we will do the ordering for you. You will receive them as a single package delivered to your door.