Schrödinger Computational Platform

Run FEP calculations on a series of analogs.

Analyze the results to identify key structural modifications.

Design new analogs with improved binding affinity.

Synthesize and test the optimized compounds.

Prepare the target protein structure.

Dock a library of compounds using Glide.

Score the poses and rank the compounds.

Select the top-scoring compounds for experimental validation.

Create a computational model of the polymer.

Run molecular dynamics simulations to assess its behavior.

Calculate the mechanical properties of the polymer.

Optimize the structure to achieve the desired properties.

Analyze the protein structure to identify potential instability.

Design mutations to improve stability.

Model the mutated protein and assess its stability using MD simulations.

Experimentally validate the improved stability.

Input the target molecule into RetroSynth.

Generate a set of potential synthetic routes.

Evaluate the routes based on cost, yield, and feasibility.

Select the optimal route for synthesis.