AIMC Topic: 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...
Artificial Intelligence Drug Discovery Pilot Projects Chemistry, Pharmaceutical
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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...
Molecular Conformation Chemistry, Pharmaceutical Computational Chemistry 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...
Libraries, Digital Drug Discovery Chemistry, Pharmaceutical Machine Learning Algorithms
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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...
Gene Regulatory Networks Mice Diabetic Nephropathies Drug Design Gene Expression Profiling Epigenesis, Genetic Signal Transduction Support Vector Machine Computational Biology Systems Biology Machine Learning Algorithms Male Global Health Animals Humans Kidney Cortex Kidney Medulla Linear Models Regression Analysis Oligonucleotide Array Sequence Analysis Chemistry, Pharmaceutical Principal Component Analysis Mice, Inbred DBA Cluster Analysis Microarray Analysis MicroRNAs
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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 Design Drug Discovery Chemistry, Pharmaceutical Humans Machine Learning Precision Medicine
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Flexibility in Drug Product Development: A Perspective.

Molecular pharmaceutics Jun 24, 2021
The process of bringing a drug to market involves innumerable decisions to refine a concept into a final product. The final product goes through extensive research and development to meet the target product profile and to obtain a product that is man...
Artificial Intelligence Drug Design Pharmaceutical Preparations Clinical Trials as Topic Drug Discovery Humans Chemistry, Pharmaceutical Drug Evaluation
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Automated and enabling technologies for medicinal chemistry.

Progress in medicinal chemistry Jun 7, 2021
Having always been driven by the need to get new treatments to patients as quickly as possible, drug discovery is a constantly evolving process. This chapter will review how medicinal chemistry was established, how it has changed over the years due t...
Chemistry, Pharmaceutical Drug Discovery Pharmaceutical Preparations Artificial Intelligence Research Design
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Data-smart machine learning methods for predicting composition-dependent Young's modulus of pharmaceutical compacts.

International journal of pharmaceutics Nov 7, 2020
The ability to predict mechanical properties of compacted powder blends of Active Pharmaceutical Ingredients (API) and excipients solely from component properties can reduce the amount of 'trial-and-error' involved in formulation design. Machine Lear...
Machine Learning Tablets Elastic Modulus Drug Compounding Chemistry, Pharmaceutical
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Deep learning approaches in predicting ADMET properties.

Future medicinal chemistry Oct 30, 2020
Chemistry, Pharmaceutical Structure-Activity Relationship Pharmaceutical Preparations Small Molecule Libraries Humans Deep Learning
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A Turing Test for Molecular Generators.

Journal of medicinal chemistry Oct 12, 2020
Machine learning approaches promise to accelerate and improve success rates in medicinal chemistry programs by more effectively leveraging available data to guide a molecular design. A key step of an automated computational design algorithm is molecu...
Machine Learning Chemistry, Pharmaceutical Humans Algorithms Drug Design Molecular Structure
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