Drug Discovery - AI Medical Compendium

Identifying predictive features in drug response using machine learning: opportunities and challenges.

Annual review of pharmacology and toxicology Dec 12, 2014

This article reviews several techniques from machine learning that can be used to study the problem of identifying a small number of features, from among tens of thousands of measured features, that can accurately predict a drug response. Prediction ...

Gene Expression Regulation, Neoplastic Precision Medicine Artificial Intelligence Cluster Analysis Algorithms Risk Factors Patient Selection Patient Safety Humans Risk Assessment Antineoplastic Agents Pharmacology Neural Networks, Computer Gene Regulatory Networks Drug Discovery Drug-Related Side Effects and Adverse Reactions Pattern Recognition, Automated Animals

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Active-learning strategies in computer-assisted drug discovery.

Drug discovery today Dec 9, 2014

High-throughput compound screening is time and resource consuming, and considerable effort is invested into screening compound libraries, profiling, and selecting the most promising candidates for further testing. Active-learning methods assist the s...

Animals Computer-Aided Design Computational Biology Structure-Activity Relationship Drug Discovery Humans Algorithms Databases, Pharmaceutical Supervised Machine Learning Databases, Chemical Molecular Structure Molecular Targeted Therapy Pharmaceutical Preparations

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Machine-learning approaches in drug discovery: methods and applications.

Drug discovery today Nov 4, 2014

During the past decade, virtual screening (VS) has evolved from traditional similarity searching, which utilizes single reference compounds, into an advanced application domain for data mining and machine-learning approaches, which require large and ...

Bayes Theorem Neural Networks, Computer Drug Discovery Artificial Intelligence Decision Trees

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Machine learning-driven discovery of antimicrobial peptides targeting the GAPDH-TPI protein-protein interaction in Schistosoma mansoni for novel antischistosomal therapeutics.

Computational biology and chemistry Oct 1, 2025

Schistosomiasis, caused by Schistosoma mansoni, remains a significant public health burden, particularly in endemic regions with limited access to effective treatment. The emergence of resistance to praziquantel necessitates the urgent discovery of n...

Glyceraldehyde-3-Phosphate Dehydrogenases Machine Learning Animals Antimicrobial Peptides Drug Discovery Enzyme Inhibitors Protein Binding Schistosoma mansoni Triose-Phosphate Isomerase Molecular Docking Simulation Schistosomicides

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Bridging BioSciences and technology: The impact of AI & GenAI in life sciences and agribusiness.

Gene Sep 10, 2025

The intersection of biosciences and technology has yielded transformative advancements, and Generative Artificial Intelligence (GenAI) started to stand at the forefront of this synergy. In the field of life sciences, GenAI is emerging as a catalyst, ...

Agriculture Biological Science Disciplines Humans Drug Discovery Genomics Artificial Intelligence

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