AIMC Topic: Chemistry, Pharmaceutical
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Flow Chemistry in Contemporary Chemical Sciences: A Real Variety of Its Applications.
Molecules (Basel, Switzerland)
Mar 21, 2020
Flow chemistry is an area of contemporary chemistry exploiting the hydrodynamic conditions of flowing liquids to provide particular environments for chemical reactions. These particular conditions of enhanced and strictly regulated transport of reage...
Automated De Novo Design in Medicinal Chemistry: Which Types of Chemistry Does a Generative Neural Network Learn?
Journal of medicinal chemistry
Mar 20, 2020
Artificial intelligence offers promising solutions for property prediction, compound design, and retrosynthetic planning, which are expected to significantly accelerate the search for pharmacologically relevant molecules. Here, we investigate aspects...
Exploring chemical space using natural language processing methodologies for drug discovery.
Drug discovery today
Feb 3, 2020
Text-based representations of chemicals and proteins can be thought of as unstructured languages codified by humans to describe domain-specific knowledge. Advances in natural language processing (NLP) methodologies in the processing of spoken languag...
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
Sep 26, 2019
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
Sep 24, 2019
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
Aug 30, 2019
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
Jul 5, 2019
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
Jun 12, 2019
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
Jan 28, 2019
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
Nov 20, 2018
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 ...
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