Synthesability Assessment of Generated Structures
Synthesability assessment is a crucial step in the process of generating new molecules in drug discovery. The main objective of synthesability assessment is to determine the feasibility of synthesizing a given molecule. The assessment involves identifying any chemically reactive functional group(s) and potential synthetic challenges that could hinder the successful synthesis of the molecule.
In drug discovery, molecules are generated using computational techniques such as virtual screening, de novo design, and optimization of existing molecules. The high-throughput generation of compounds using these techniques necessitates the need for rapid and accurate assessment of synthesability.
Assessing the synthesability of a generated structure involves various computational tools and approaches. One popular tool used is the retrosynthetic analysis. This approach involves breaking down the molecule into simpler intermediates and evaluating the feasibility of synthesizing each intermediate.
Another approach is the prediction of synthetic accessibility score (SAS) using machine learning algorithms. The SAS is a numerical score that predicts the ease of synthesizing a molecule. The higher the SAS, the easier it is to synthesize the molecule. SAS is determined by analyzing the chemical features of the molecule, such as functional groups, ring systems, and heteroatoms.
Additionally, other computationally-driven methods, such as reaction feasibility analysis and structure-activity relationship (SAR) analysis, have also been used to assess the synthesability of molecules.
Successful synthesability assessment of generated molecules is critical in drug discovery. It helps to reduce the time and resources needed to synthesize compounds and increases the chances of finding new and effective drugs. By evaluating the synthesability of generated structures, chemists can identify potential synthetic challenges before committing to the synthesis of new molecules, saving time and resources.
In conclusion, the assessing synthesability is an essential step in drug discovery. Several computational tools and approaches are used to evaluate the feasibility of synthesizing a given molecule. These approaches help chemists to determine the ease of synthesizing new compounds and save time and resources in the development of new drugs.