- API and excipient property prediction for small molecule drug formulations
- Molecular modelling provides a basic understanding of the structure and behaviour of drugs as formulated and inform decision making in drug formulation that compliments experimental data
- Characterization of drug-drug and drug-excipient including drug-polymer association in small molecule and biologics formulations
- Predict viscosities and provide structural insights into concentrated globular protein and antibody solutions including excipient effects
Complex and evolving structures, often in fluid states, play a crucial role in the pharmaceutical, industry. Selecting and combining the right ingredients in the right manner to obtain optimal properties are essential for success given the inherent challenges and a competitive market. With advances in modern simulation techniques and computer hardware, molecular modelling is starting to provide timely and invaluable information that is complementary to experimental characterization. We present a cross-section of capabilities within Schrödinger’s Material Science Suite for modelling either small-molecule drugs or biologics during the development process. For small-molecule drugs workflows are available for characterizing degradation risk and crystal morphology as well as calculating elastic constants (bulk modulus, shear modulus, etc.), powder diffraction pattern, glass transition temperatures (Tg), diffusion constants, melting points, water adsorption, and solubility. For biologics our toolset permits the prediction of aggregation propensity, titration curves and isoelectric points, among other things. For both small-molecule and biologics formulations powerful simulation tools using atomistic, coarse-grained models to permit the characterization of molecular interactions and nanoscale structuring, sometimes within otherwise disordered bulk systems (e.g., self-assembly of polymer-based structures, dissolving amorphous solid dispersions, liposomes and protein-excipient interactions). We will present some prototypical studies for both small molecule drugs and biologics.
John C. Shelley, Fellow, Schrödinger