Amorphous drugs represent an intriguing option to bypass the low solubility of many crystalline formulations of pharmaceuticals. The physical stability of the amorphous phase with respect to the crystal is crucial to bring amorphous formulations into...
Pharmaceutical co-crystals represent a growing class of crystal forms in the context of pharmaceutical science. They are attractive to pharmaceutical scientists because they significantly expand the number of crystal forms that exist for an active ph...
Protein crystallization is crucial for biology, but the steps involved are complex and demanding in terms of external factors and internal structure. To save on experimental costs and time, the tendency of proteins to crystallize can be initially det...
INTRODUCTION: Active pharmaceutical ingredients (APIs) have gained direct pharmaceutical interest, along with their in vitro properties, and thus utilized as auxiliary solid dosage forms upon FDA guidance and approval on pharmaceutical cocrystals whe...
Acta crystallographica. Section A, Foundations and advances
38189437
Deep learning techniques can recognize complex patterns in noisy, multidimensional data. In recent years, researchers have started to explore the potential of deep learning in the field of structural biology, including protein crystallography. This f...
Nifedipine (NIF) is a dihydropyridine calcium channel blocker primarily used to treat conditions such as hypertension and angina. However, its low solubility and low bioavailability limit its effectiveness in clinical practice. Here, we developed a c...
Journal of chemical information and modeling
39007646
We present a new general-purpose machine learning model that is able to predict a variety of crystal properties, including Fermi level energy and band gap, as well as spectral ones such as electronic densities of states. The model is based on atomic ...
This study investigates the use of machine learning models to predict solubility of rivaroxaban in binary solvents based on temperature (T), mass fraction (w), and solvent type. Using a dataset with over 250 data points and including solvents encoded...
In this study, we utilized machine learning interatomic potentials (MLIPs) to investigate the nucleation mechanisms of calcium phosphate, a critical component of bone and teeth. Our analysis encompassed the process from pre-nucleation stage to the gr...
OBJECTIVE: Amorphous solid dispersion (ASD) is widely utilized to enhance the solubility and bioavailability of water-insoluble drugs. However, conventional experimental approaches for ASD development are often resource-intensive and time-consuming. ...