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Pharmaceutical Preparations

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Drug knowledge discovery via multi-task learning and pre-trained models.

BMC medical informatics and decision making
BACKGROUND: Drug repurposing is to find new indications of approved drugs, which is essential for investigating new uses for approved or investigational drug efficiency. The active gene annotation corpus (named AGAC) is annotated by human experts, wh...

Active Learning for Drug Design: A Case Study on the Plasma Exposure of Orally Administered Drugs.

Journal of medicinal chemistry
The success of artificial intelligence (AI) models has been limited by the requirement of large amounts of high-quality training data, which is just the opposite of the situation in most drug discovery pipelines. Active learning (AL) is a subfield of...

First-in-Human Robot-Assisted Subretinal Drug Delivery Under Local Anesthesia.

American journal of ophthalmology
PURPOSE: To report the results of a first-in-human study using a robotic device to assist subretinal drug delivery in patients undergoing vitreoretinal surgery for macular hemorrhage.

Machine Learning Prediction of the Three Main Input Parameters of a Simplified Physiologically Based Pharmacokinetic Model Subsequently Used to Generate Time-Dependent Plasma Concentration Data in Humans after Oral Doses of 212 Disparate Chemicals.

Biological & pharmaceutical bulletin
Physiologically based pharmacokinetic (PBPK) modeling has the potential to play significant roles in estimating internal chemical exposures. The three major PBPK model input parameters (i.e., absorption rate constants, volumes of the systemic circula...

Stereolithography 3D printing technology in pharmaceuticals: a review.

Drug development and industrial pharmacy
Three-dimensional printing (3DP) technology is an innovative tool used in manufacturing medical devices, producing alloys, replacing biological tissues, producing customized dosage forms and so on. Stereolithography (SLA), a 3D printing technique, is...

Rilpivirine plus cobicistat-boosted darunavir as alternative to standard three-drug therapy in HIV-infected, virologically suppressed subjects: Final results of the PROBE 2 trial.

Antiviral therapy
BACKGROUND: Primary analysis at 24 weeks showed that switching to rilpivirine plus darunavir/cobicistat was non-inferior to continuing a standard three-drug antiretroviral regimen in virologically suppressed people with HIV. We present efficacy and s...

3D-Scaffold: A Deep Learning Framework to Generate 3D Coordinates of Drug-like Molecules with Desired Scaffolds.

The journal of physical chemistry. B
The prerequisite of therapeutic drug design and discovery is to identify novel molecules and developing lead candidates with desired biophysical and biochemical properties. Deep generative models have demonstrated their ability to find such molecules...

Quantum Artificial Neural Network Approach to Derive a Highly Predictive 3D-QSAR Model for Blood-Brain Barrier Passage.

International journal of molecular sciences
A successful passage of the blood-brain barrier (BBB) is an essential prerequisite for the drug molecules designed to act on the central nervous system. The logarithm of blood-brain partitioning (LogBB) has served as an effective index of molecular B...

High alert drugs screening using gradient boosting classifier.

Scientific reports
Prescription errors in high alert drugs (HAD), a group of drugs that have a high risk of complications and potential negative consequences, are a major and serious problem in medicine. Standardized hospital interventions, protocols, or guidelines wer...

Prediction Models for Agonists and Antagonists of Molecular Initiation Events for Toxicity Pathways Using an Improved Deep-Learning-Based Quantitative Structure-Activity Relationship System.

International journal of molecular sciences
In silico approaches have been studied intensively to assess the toxicological risk of various chemical compounds as alternatives to traditional in vivo animal tests. Among these approaches, quantitative structure-activity relationship (QSAR) analysi...