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Neural network detects protein-peptide binding sites to kick-start peptide drug discovery

Researchers have developed a neural network model called BiteNetPp to detect protein-peptide binding sites, enabling the design of peptide-based drugs. The model consistently outperforms existing methods and can analyze a single protein structure in under a second, making it suitable for large-scale studies.

SourceSkolkovo Institute of Science and Technology (Skoltech)·JournalJournal of Chemical Information and Modeling·TypeData/statistical analysis·DateAug 5, 2021

Model can predict how drug interactions influence antibiotic resistance

A new model using simple changes in microbe growth curves can predict how antibiotic resistance evolves in response to different treatment combinations, doses and sequences. The model helps explain counterintuitive behavior observed in past experiments, such as slowed evolution when combining two antibiotics.

SourceeLife·TypeComputational simulation/modeling·DateJul 27, 2021

Deep machine learning completes information about the bioactivity of one million molecules

Researchers have developed a tool to predict the biological activity of any molecule using deep machine learning methods. The system integrates experimental data with AI models to complete incomplete information about bioactivity profiles, enabling the selection of suitable candidates for drug discovery.

Predisposition to addiction may be genetic

A Rutgers study suggests that individuals with high sensation-seeking traits may be more susceptible to drug addiction due to a genetic predisposition. High-sensation-seeking rats showed stronger motivation for cocaine, making them more prone to developing addictive behavior.

SourceRutgers University·JournalNeuropharmacology·DateJun 9, 2021

Another Martini for better simulations

The Martini forcefield offers fast but accurate coarse-grained simulations for soft matter systems, such as lipid membranes and proteins. The new version has been recalibrated with more reference data, enhancing its accuracy and usability in materials science and biophysics research.

SourceUniversity of Groningen·JournalNature Methods·DateMar 29, 2021

Neutrons reveal unpredicted binding between SARS-CoV-2, hepatitis C antiviral drug

Researchers used neutron scattering to investigate interactions between telaprevir and the SARS-CoV-2 main protease, discovering unforeseen changes in electric charges that were not predicted by computer simulations. This finding suggests that assumptions about binding behaviors should be based on individual atom-level observations rat...

SourceDOE/Oak Ridge National Laboratory·JournalJournal of Medicinal Chemistry·DateMar 23, 2021

Computer model makes strides in search for COVID-19 treatments

A new deep-learning model has identified at least 10 compounds that may hold promise as treatments for COVID-19, including approved drugs like cyclosporine and anidulafungin. The model uses artificial intelligence to predict gene expression values for new chemicals, providing a valuable tool for pharmaceutical and clinical researchers.

SourceOhio State University·JournalNature Machine Intelligence·DateFeb 1, 2021

Neutrons probe molecular behavior of proposed COVID-19 drug candidates

Researchers analyze molecular dynamics of proposed COVID-19 drug candidates to understand their interactions with target proteins in human cells. They found that certain parts of the molecules can move more easily once hydrated, which could influence how efficiently a drug takes on shapes associated with different biological functions.

SourceDOE/Oak Ridge National Laboratory·JournalThe Journal of Physical Chemistry Letters·DateFeb 1, 2021

Environmental exposures affect therapeutic drugs

Researchers from the University of Vienna used high-resolution mass spectrometry to analyze environmental toxin interactions with therapeutics. The study found that exposure to substances like BPA and genistein can alter drug efficacy, leading to reduced effectiveness in cancer treatment and other conditions.

SourceUniversity of Vienna·JournalTrends in Pharmacological Sciences·DateDec 1, 2020

Understanding frustration could lead to better drugs

A new study by Rice University scientists has developed atomic resolution protein models that show frustration is necessary for protein function and can lead to better drug specificity. The models allow for the incorporation of co-factors like drug molecules, providing insight into why ligands bind best with specific proteins.

SourceRice University·JournalNature Communications·DateNov 23, 2020

Anti-convulsant drug can modify DNA conformation and interact with chromosome proteins

Researchers from UNICAMP found that valproic acid can modify DNA conformation and interact with chromosome proteins. The compound causes changes in the conformation of histones H1 and H3, as well as DNA superstructure and molecular order. This discovery paves the way for novel pharmaceutical research.

SourceFundação de Amparo à Pesquisa do Estado de São Paulo·JournalInternational Journal of Biological Macromolecules·DateSep 28, 2020

The pharmacist's role in HIV care in France

A recent study examined the pharmacist's role in HIV care in France, revealing that only 40% of pharmacists systematically offer online patient medication files to people living with HIV. The survey also found that 7% of those who were offered medication interviews felt well taken care of.

SourceWiley·JournalPharmacology Research & Perspectives·DateSep 10, 2020