Figure 1. Workflow of ligand optimization to generate relevant analogs that are then assessed for their commercial availability using the Mcule database.
Discovering new chemical opportunities to improve the interactions or properties of a drug hit with its biological target is essential for innovation in small molecule drug discovery. Recent enhancements integrating computational molecular modeling have accelerated this search process through virtual screening. However, even with increased computing power and more advanced simulations to better model biological and chemical systems, attaining these virtual molecules for further wet lab experiments remains a key challenge and bottleneck to the workflow.
BMaps addresses this issue by offering swift vendor database searching to check the commercial availability of compounds discovered through simulation. Currently, BMaps’ users can search Mcule which boasts a repository of over 40 million compounds. Using this integration offers access to Mcule’s similarity and substructure searching for your compound of interest which can allow for the prompt identification of relevant analogs for chemical opportunities or to ease synthetic schema. With this easy access to closely related derivative compounds, developing SAR profiles with valuable insights into the compound series’ properties and binding is also now expedited.
Synergistically, using BMaps’ fragment growing tools with the vendor searching feature, multiple derivative compounds can be explored at once and the resulting molecules can be checked for commercial availability or potential intermediates to ease synthesis. Doing these searches at each step of a fragment grow will allow you to make design decisions that utilize physics-based simulations and downstream compound accessibility simultaneously, rather than sequentially, for a more expeditious and efficient drug design process.
Whether for a large-scale virtual screening or making manual modifications on a compound of interest, using integrated tools like Boltzmann Maps with Mcule-powered vendor searching fast-tracks chemical design and streamlines the experimental testing of compounds, potentially removing the need to devise complex synthetic schemes for proposed designs. This integration aligns the efforts of computational and medicinal chemists, and embracing this approach facilitates a seamless transition from concept to reality in the drug design process.