Journal of chemical information and modeling
Dec 6, 2016
A new molecular descriptor, nConf, based on chemical connectivity, is presented which captures the accessible conformational space of a molecule. Currently the best available two-dimensional descriptors for quantifying the flexibility of a particular...
Computational and mathematical methods in medicine
Apr 3, 2016
Using the theory of machine learning to assist the virtual screening (VS) has been an effective plan. However, the quality of the training set may reduce because of mixing with the wrong docking poses and it will affect the screening efficiencies. To...
IEEE/ACM transactions on computational biology and bioinformatics
Mar 16, 2016
In general, a single thresholding technique is developed or enhanced to separate foreground objects from background for a domain of images. This idea may not generate satisfactory results for all images in a dataset, since different images may requir...
European journal of pharmaceutics and biopharmaceutics : official journal of Arbeitsgemeinschaft fur Pharmazeutische Verfahrenstechnik e.V
Jul 1, 2025
Topical products have gained popularity in the recent years. Diverse formulation types, complex composition, and thermodynamically instable nature present great challenges in the formulation development of topical products. The analytical methods ava...
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...
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...
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...
Convolutional neural networks are constructed and validated for the crystal structure classification of simple binary salts such as the alkali halides. The inputs of the neural network classifiers are the local bond orientational order parameters of ...
The X-ray diffraction (XRD) technique based on crystallography is the main experimental method to analyze the three-dimensional structure of proteins. The production process of protein crystals on which the XRD technique relies has undergone multiple...
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