The 243rd ACS National Meeting & Exposition is one of the world's largest scientific conference of the year held in March 25-29, San Diego. It brings together academics and practitioners from all over the world and provides a venue for exchanging, learning and exploring new ideas. We are excited to be part of this great event!
We will give 2 oral presentations.
One is about mcule.com, explaining what mcule can offer to our users and suppliers, focusing on the integrated system of screening tools and cloud technology.
One is about mcule.com, explaining what mcule can offer to our users and suppliers, focusing on the integrated system of screening tools and cloud technology.
In the other presentation we would like to summarize how InChI is implemented into the mcule registration system and how it is used effectively with our supplier database and open registration services.
In addition, we will present 2 case studies of using drug discovery tools on mcule.com, with the help of the following posters:
1. Seeking novel JAK1 inhibitors
Janus kinase 1 (JAK1) is a human tyrosine kinase protein critical for cytokine signalling. It was recently reported that JAK1 plays a critical role in metastasis formation by enabling cell contractions. This makes JAK1 a very attractive cancer drug target. The available JAK1 crystal structures prompted us to set up a structure-based screening protocol against JAK1. The mcule supplier database and the molecular library of the National Cancer Institute (NCI) were screened against JAK1 by using this protocol. Several promising JAK1 inhibitor candidates were identified by these virtual screens and the most interesting compounds will be tested by biological in vitro assays.
The virtual screens were conducted using cheminformatic tools available at mcule.com and are accessible for everyone who is interested. Mcule also provides several other virtual screening tools and filtering techniques making the screening protocols flexible and customizable.
2. GPCR fragment design
Several class “A” G-protein-coupled receptor (GPCR) crystal structures have been recently published. Similar structural elements of these GPCRs suggest that GPCR ligands might share structural similarities. Mcule developed a virtual screening protocol to assess GPCR-likeness of candidate molecules by structure-based docking. Screening criteria of GPCR-likeness was set by using GPCR bioactivity data from the ChEMBL database. The GPCR-likeness of fragmented druglike molecules from the ChEMBL database and a GPCR library of our chemistry partner were screened by the developed protocol. Ligands with high GPCR-likeness were selected for further pharmacological characterization.
The GPCR-likeness assessment protocol was developed by using cheminformatic tools available at mcule.com and it will become accessible for the public to assess the GPCR-likeness of subsets of the mcule database or external libraries. Mcule provides several other virtual screening tools and filtering techniques making the GPCR-likeness assessment protocol flexible and customizable.
We expect many people to be interested in our projects!
