AIMC Topic: Drug Design
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The company landscape for artificial intelligence in large-molecule drug discovery.
Nature reviews. Drug discovery
Dec 1, 2023
FormulationAI: a novel web-based platform for drug formulation design driven by artificial intelligence.
Briefings in bioinformatics
Nov 22, 2023
Today, pharmaceutical industry faces great pressure to employ more efficient and systematic ways in drug discovery and development process. However, conventional formulation studies still strongly rely on personal experiences by trial-and-error exper...
Combining machine learning and molecular simulations to predict the stability of amorphous drugs.
The Journal of chemical physics
Jul 7, 2023
Amorphous drugs represent an intriguing option to bypass the low solubility of many crystalline formulations of pharmaceuticals. The physical stability of the amorphous phase with respect to the crystal is crucial to bring amorphous formulations into...
A Review on Artificial Intelligence Approaches and Rational Approaches in Drug Discovery.
Current pharmaceutical design
Jun 6, 2023
Artificial intelligence (AI) speeds up the drug development process and reduces its time, as well as the cost which is of enormous importance in outbreaks such as COVID-19. It uses a set of machine learning algorithms that collects the available data...
Artificial Intelligence in Clinical Oncology: From Data to Digital Pathology and Treatment.
American Society of Clinical Oncology educational book. American Society of Clinical Oncology. Annual Meeting
May 1, 2023
Recently, a wide spectrum of artificial intelligence (AI)-based applications in the broader categories of digital pathology, biomarker development, and treatment have been explored. In the domain of digital pathology, these have included novel analyt...
De novo drug design by iterative multiobjective deep reinforcement learning with graph-based molecular quality assessment.
Bioinformatics (Oxford, England)
Apr 3, 2023
MOTIVATION: Generating molecules of high quality and drug-likeness in the vast chemical space is a big challenge in the drug discovery. Most existing molecule generative methods focus on diversity and novelty of molecules, but ignoring drug potential...
Targeting trypanosomes: how chemogenomics and artificial intelligence can guide drug discovery.
Biochemical Society transactions
Feb 27, 2023
Trypanosomatids are protozoan parasites that cause human and animal neglected diseases. Despite global efforts, effective treatments are still much needed. Phenotypic screens have provided several chemical leads for drug discovery, but the mechanism ...
A fully differentiable ligand pose optimization framework guided by deep learning and a traditional scoring function.
Briefings in bioinformatics
Jan 19, 2023
The recently reported machine learning- or deep learning-based scoring functions (SFs) have shown exciting performance in predicting protein-ligand binding affinities with fruitful application prospects. However, the differentiation between highly si...
Recent Trends in Computer-aided Drug Design for Anti-cancer Drug Discovery.
Current topics in medicinal chemistry
Jan 1, 2023
Cancer is considered one of the deadliest diseases globally, and continuous research is being carried out to find novel potential therapies for myriad cancer types that affect the human body. Researchers are hunting for innovative remedies to minimiz...
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