Chemistry, Pharmaceutical

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Continuous Manufacturing and Molecular Modeling of Pharmaceutical Amorphous Solid Dispersions.

AAPS PharmSciTech Sep 2, 2022
Amorphous solid dispersions enhance solubility and oral bioavailability of poorly water-soluble drugs. The escalating number of drugs with poor aqueous solubility, poor dissolution, and poor oral bioavailability is an unresolved problem that requires...
Artificial Intelligence Water Drug Compounding Chemistry, Pharmaceutical Excipients Solubility Biological Availability
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Explainable machine learning for medicinal chemistry: exploring multi-target compounds.

Future medicinal chemistry Jul 1, 2022
Models, Molecular Machine Learning Chemistry, Pharmaceutical
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Real-time coating thickness measurement and defect recognition of film coated tablets with machine vision and deep learning.

International journal of pharmaceutics Jun 24, 2022
This paper presents a system, where images acquired with a digital camera are coupled with image analysis and deep learning to identify and categorize film coating defects and to measure the film coating thickness of tablets. There were 5 different c...
Quality Control Drug Compounding Chemistry, Pharmaceutical Technology, Pharmaceutical Deep Learning Tablets
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IDL-PPBopt: A Strategy for Prediction and Optimization of Human Plasma Protein Binding of Compounds via an Interpretable Deep Learning Method.

Journal of chemical information and modeling May 24, 2022
The prediction and optimization of pharmacokinetic properties are essential in lead optimization. Traditional strategies mainly depend on the empirical chemical rules from medicinal chemists. However, with the rising amount of data, it is getting mor...
Deep Learning Protein Binding Humans Blood Proteins Chemistry, Pharmaceutical
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Bench to bedside: The ambitious goal of transducing medicinal chemistry from the lab to the clinic.

Bioorganic & medicinal chemistry letters May 12, 2022
This paper deals with a critical examination on the possibility of quantitatively predicting the in vivo activity of new chemical entities (NCEs) by making use of in silico and in vitro data including three-dimensional structure of drug-target comple...
Artificial Intelligence Algorithms Drug Discovery Goals Chemistry, Pharmaceutical
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From traditional to data-driven medicinal chemistry: A case study.

Drug discovery today Apr 20, 2022
Artificial intelligence (AI) and data science are beginning to impact drug discovery. It usually takes considerable time and efforts until new scientific concepts or technologies make a transition from conceptual stages to practical applicability and...
Pilot Projects Chemistry, Pharmaceutical Artificial Intelligence Drug Discovery
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Introducing a Chemically Intuitive Core-Substituent Fingerprint Designed to Explore Structural Requirements for Effective Similarity Searching and Machine Learning.

Molecules (Basel, Switzerland) Apr 4, 2022
Fingerprint (FP) representations of chemical structure continue to be one of the most widely used types of molecular descriptors in chemoinformatics and computational medicinal chemistry. One often distinguishes between two- and three-dimensional (2D...
Computational Chemistry Molecular Conformation Chemistry, Pharmaceutical Machine Learning
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Explainable Machine Learning for Property Predictions in Compound Optimization.

Journal of medicinal chemistry Dec 13, 2021
The prediction of compound properties from chemical structure is a main task for machine learning (ML) in medicinal chemistry. ML is often applied to large data sets in applications such as compound screening, virtual library enumeration, or generati...
Chemistry, Pharmaceutical Algorithms Libraries, Digital Drug Discovery Machine Learning
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Systems biology and machine learning approaches identify drug targets in diabetic nephropathy.

Scientific reports Dec 6, 2021
Diabetic nephropathy (DN), the leading cause of end-stage renal disease, has become a massive global health burden. Despite considerable efforts, the underlying mechanisms have not yet been comprehensively understood. In this study, a systematic appr...
Kidney Cortex Kidney Medulla Computational Biology Systems Biology Signal Transduction Linear Models Support Vector Machine Humans Chemistry, Pharmaceutical Epigenesis, Genetic Machine Learning Regression Analysis Oligonucleotide Array Sequence Analysis Mice Principal Component Analysis Male Diabetic Nephropathies Mice, Inbred DBA Cluster Analysis Global Health Gene Expression Profiling MicroRNAs Drug Design Gene Regulatory Networks Microarray Analysis Algorithms Animals
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Drug Design: Where We Are and Future Prospects.

Molecules (Basel, Switzerland) Nov 22, 2021
Medicinal chemistry is facing new challenges in approaching precision medicine. Several powerful new tools or improvements of already used tools are now available to medicinal chemists to help in the process of drug discovery, from a hit molecule to ...
Drug Discovery Precision Medicine Humans Chemistry, Pharmaceutical Drug Design Machine Learning
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