Chemistry, Pharmaceutical
Showing 61 to 70 of 161 articles
UV imaging for the rapid at-line content determination of different colourless APIs in their tablets with artificial neural networks.
International journal of pharmaceutics
May 1, 2024
This paper presents a novel high-resolution and rapid (50 ms) UV imaging system, which was used for at-line, non-destructive API content determination of tablets. For the experiments, amlodipine and valsartan were selected as two colourless APIs with...
An Artificial Intelligence-Supported Medicinal Chemistry Project: An Example for Incorporating Artificial Intelligence Within the Pharmacy Curriculum.
American journal of pharmaceutical education
Apr 2, 2024
OBJECTIVE: This study aims to integrate and use AI to teach core concepts in a medicinal chemistry course and to increase the familiarity of pharmacy students with AI in pharmacy practice and drug development. Artificial intelligence (AI) is a multid...
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Multi_CycGT: A Deep Learning-Based Multimodal Model for Predicting the Membrane Permeability of Cyclic Peptides.
Journal of medicinal chemistry
Jan 25, 2024
Cyclic peptides are gaining attention for their strong binding affinity, low toxicity, and ability to target "undruggable" proteins; however, their therapeutic potential against intracellular targets is constrained by their limited membrane permeabil...
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Generation of Molecular Counterfactuals for Explainable Machine Learning Based on Core-Substituent Recombination.
ChemMedChem
Dec 6, 2023
The use of black box machine learning models whose decisions cannot be understood limits the acceptance of predictions in interdisciplinary research and camouflages artificial learning characteristics leading to predictions for other than anticipated...
Extracting medicinal chemistry intuition via preference machine learning.
Nature communications
Oct 31, 2023
The lead optimization process in drug discovery campaigns is an arduous endeavour where the input of many medicinal chemists is weighed in order to reach a desired molecular property profile. Building the expertise to successfully drive such projects...
Combining SILCS and Artificial Intelligence for High-Throughput Prediction of the Passive Permeability of Drug Molecules.
Journal of chemical information and modeling
Sep 8, 2023
Membrane permeability of drug molecules plays a significant role in the development of new therapeutic agents. Accordingly, methods to predict the passive permeability of drug candidates during a medicinal chemistry campaign offer the potential to ac...
Integrating Reaction Schemes, Reagent Databases, and Virtual Libraries into Fragment-Based Design by Reinforcement Learning.
Journal of chemical information and modeling
Sep 5, 2023
Lead optimization supported by artificial intelligence (AI)-based generative models has become increasingly important in drug design. Success factors are reagent availability, novelty, and the optimization of multiple properties. Directed fragment-re...
In-line particle size measurement during granule fluidization using convolutional neural network-aided process imaging.
European journal of pharmaceutical sciences : official journal of the European Federation for Pharmaceutical Sciences
Aug 13, 2023
This paper presents a machine learning-based image analysis method to monitor the particle size distribution of fluidized granules. The key components of the direct imaging system are a rigid fiber-optic endoscope, a light source and a high-speed cam...
Deep learning image analysis models pretrained on daily objects are useful for the preliminary characterization of particulate pharmaceutical samples.
Biotechnology and bioengineering
Jul 12, 2023
Visible and subvisible particles are a quality attribute in sterile pharmaceutical samples. A common method for characterizing and quantifying pharmaceutical samples containing particulates is imaging many individual particles using high-throughput i...
Application of an AI image analysis and classification approach to characterise dissolution and precipitation events in the flow through apparatus.
European journal of pharmaceutics and biopharmaceutics : official journal of Arbeitsgemeinschaft fur Pharmazeutische Verfahrenstechnik e.V
Apr 27, 2023
Imaging and artificial intelligence (AI) approaches have been used with increasing frequency in pharmaceutical industry in recent years. Characterisation of processes such as drug dissolution and precipitation is vital in quality control testing and ...
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