Virtual Screening & Synthesis
on Demand

Pyxis has a proven track record of supporting computational modeling, virtual docking and bioavailability optimization projects using an array of commercial and proprietary computational tools.

“Scaffold Sampler” algorithm developed at Pyxis allows automatic assignment of CORE rings and scaffolds to small molecules, respectively. Analysis of our in-house maintained database of Commercially available Screening Compounds revealed some key trends in the diversity of commercial libraries.

StructureBD

Structure Based Selections

With the development and free availability of AlphaFold, an interest in ultra large chemical libraries has spiked. Responding the demand, we created a unique database of 1 million and 1 billion (available on request) cell-permeable macrocycles. What makes our library stand out is that it consists of only drug-like macrocyclic compounds. Our database is not just a large chemical space, but it has also been validated to ensure that any molecule can be synthesized with a very high success rate in a short period of time using our proprietary platform for synthesis. At Pyxis, we are also happy to offer structure-based virtual screening services using MOE software package.

Signal transmitting neuron or nerve cell- 3d illustration

Query Based Selections

The rapidly growing size of the tangible chemical space might sometimes create technical challenges in handling and navigating the structurally-rich datasets. Finding the desired analogs or individual molecules of interest is a time consuming and computationally-intensive effort. To facilitate this task, we have created several ready-to-go products to streamline this process. You may wish to browse  the 10,000 selected chemotypes or delve deeper into the virtual space of 1 million macrocyclic molecules, or to contact our team to perform a scaffold-based selection, or substructure and pharmacophore-based queries within a larger (up to 1 billion) chemical space.

pyx

Property Based Filtering

Pyxis has years of experience and a high level of expertise in designing cell-permeable and CNS-like compounds and our publication is further proof of our achievements in the field. We have based the design of cell-permeable macrocycles on our proprietary PAMPA data assay and all our products are designed with cell-permeability in mind. You are welcome to have a closer look at our databases of 10,000, 1 million and 1 billion (available on request) compounds.

Automation in the clinical laboratory. Pipetting robot laboratory. Medicine robotics. Research and science background

Synthesis on Demand

Our unique platform of high throughput experimentation allows us to instantly and cost-efficiently produce molecules for your research. Consult our databases of 1 million molecules and 1 billion molecules (available on request).

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