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Chemistry, Pharmaceutical

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Development and Application of a Data-Driven Reaction Classification Model: Comparison of an Electronic Lab Notebook and Medicinal Chemistry Literature.

Journal of chemical information and modeling
Reaction classification has often been considered an important task for many different applications, and has traditionally been accomplished using hand-coded rule-based approaches. However, the availability of large collections of reactions enables d...

Delineating the effects of hot-melt extrusion on the performance of a polymeric film using artificial neural networks and an evolutionary algorithm.

International journal of pharmaceutics
The aim of this study was to utilize an artificial neural network (ANN) in conjunction with an evolutionary algorithm to investigate the relationship between hot melt extrusion (HME) process parameters and vaginal film performance. Investigated HME p...

Multioutput Perturbation-Theory Machine Learning (PTML) Model of ChEMBL Data for Antiretroviral Compounds.

Molecular pharmaceutics
Retroviral infections, such as HIV, are, until now, diseases with no cure. Medicine and pharmaceutical chemistry need and consider it a huge goal to define target proteins of new antiretroviral compounds. ChEMBL manages Big Data features with a compl...

Optimization of the process variables of roller compaction, on the basis of granules characteristics (flow, mechanical strength, and disintegration behavior): an application of SeDeM-ODT expert system.

Drug development and industrial pharmacy
The objective of the study was application of SeDeM-ODT expert system for optimization of process variables for roller compaction and for the preparation of granules with better flow, compressibility, and disintegration behavior. In the present study...

The digitization of organic synthesis.

Nature
Organic chemistry has largely been conducted in an ad hoc manner by academic laboratories that are funded by grants directed towards the investigation of specific goals or hypotheses. Although modern synthetic methods can provide access to molecules ...

Preparation of albendazole-loaded liposomes by supercritical carbon dioxide processing.

Artificial cells, nanomedicine, and biotechnology
Supercritical fluid (SCF) technology offers a potential green alternative to organic solvent-based methods for drug formulation. Albendazole (ABZ) has promising anticancer activity when formulated to increase its cellular uptake. Herein, a static vol...

The application of machine learning algorithms in understanding the effect of core/shell technique on improving powder compactability.

International journal of pharmaceutics
This study systemically investigated the application of core/shell technique to improve powder compactability. A 28-run Design-of-Experiment (DoE) was conducted to evaluate the effects of the type of core and shell materials and their concentrations ...

Rapid Quantification of Protein Particles in High-Concentration Antibody Formulations.

Journal of pharmaceutical sciences
Current technologies for monitoring the subvisible particles that may be generated during fill-finish operations for protein formulations are cumbersome. Measurement times are generally too long for real-time analysis, and the high protein concentrat...

Delimiting the knowledge space and the design space of nanostructured lipid carriers through Artificial Intelligence tools.

International journal of pharmaceutics
Nanostructured lipid carriers (NLC) are biocompatible and biodegradable nanoscale systems with extensive application for controlled drug release. However, the development of optimal nanosystems along with a reproducible manufacturing process is still...

Smart systems for determination of drug's solubility.

Drug development and industrial pharmacy
The solubility of drugs is a crucial physicochemical property in the drug discovery or development process and for improving the bioavailability of drugs. There are various methods for evaluating the solubility of drugs including manual measurement m...