Crystal structure prediction (CSP) is the task of identifying the correct crystal structure(s) that will form from a given molecule, based on its molecular structure. The crystal form of a drug impacts crucial properties like:

• Stability: Predicting stable polymorphs avoids late-stage surprises and ensures consistent drug performance.
• Solubility: Tailoring the crystal form can improve solubility for easier administration and absorption.
• Manufacturability: Optimizing morphology reduces challenges during production and formulation.

Traditional polymorph screening is:

• Time-consuming: Manual trials and error can delay development timelines.
• Costly: Extensive lab work and analysis drive up drug discovery costs.
• Limited: Experimental methods may miss hidden, potentially more desirable polymorphs.