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Analysis and Calculations

Computational studies are only as valid as the data provided to the software utilized. Hence, it is always a good practice to make sure of the sufficiency and validity of the data of interest before diving into a project. Majecules presents several analytical services to help researchers make the best use of their data, which include the following:

  • Structure Activity Relationship (SAR): Understanding SAR is the cornerstone for the lead optimization process, and is crucial for the rationale behind decisions in drug design. Majecules offers SAR analysis studies to facilitate the design of novel chemical entities by medicinal & organic chemists.

  • Solvent Analysis: Interactions involving solvent molecules are known to be challenging and computationally expensive. Nevertheless, solvent analysis simulation often reveals valuable information that helps in providing new insights in ligand optimization stage. Majecules utilizes computationally efficient algorithms to provide researchers with these eye opening insights within reasonable time intervals.

  • Conformational Analysis: Sampling proper representative conformations is nearly the ultimate goal of simulations involving structural manipulation. Majecules methodology rely on rigorous statistical analysis of data to help researchers estimate the quality of their simulation & sampling algorithms.

  • Diversity Analysis for Chemical Databases: Before deciding to purchase a library of compounds researchers need to assess the diversity of scaffolds included. Majecules offers this service to help researchers cover a wider chemical space, especially when dealing with freshly conquered chemogenomic spaces.