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With advancements in machine learning a large data scale, high throughput virtual screening has become a more attractive method for screening drug candidates. This study compared the accuracy of molecular descriptors from two cheminformatics Mordred and PaDEL, software libraries, in characterizing the chemo-structural composition of 53 compounds from the non-nucleoside reverse transcriptase inhibitors (NNRTI) class. The classification model built with the filtered set of descriptors from Mordred was superior to the model using PaDEL descriptors. This approach can accelerate the identification of hit compounds and improve the efficiency of the drug discovery pipeline.

Molecules which bind to proteins that aggregate abnormally in neurodegenerative diseases could be promising drugs for these diseases. In this study, Zhang, Wu, Zhang, and Dang simulate the binding behavior of various molecules to screen for candidates which could be promising candidates for drug development.

In this study, the authors use high-throughput virtual screening to design and evaluate a set of non-nucleoside reverse transcriptase inhibitors for binding affinity to the protein reverse transcriptase. These studies have important applications toward HIV therapies.

Staphylococcus aureus is a major pathogen in both hospitals and the community and can cause systemic infections such as pneumonia. Multi-drug resistant strains, such as Methicillin-resistant S. aureus (MRSA) are particularly worrisome. In order to reduce the development of bacterial resistance, we hypothesized that two selected traditional Chinese medicines, Shuang-Huang-Lian (SHL) and Lan-Qin, would be effective against S. aureus. The results showed that SHL had a synergistic effect with gentamicin as well as additive effects with penicillin and cefazolin against S. aureus compared with using antibiotics alone.

The major drawback of chemotherapy regimens for treating cancer is that the cancerous cells acquire drug resistance and become impervious to further dose escalation. Keeping in mind the studied success of herbal formulations with regard to alternative treatments for cancer, we hypothesized that the use of a chemotherapeutic drug and proprietary herbal formulation, HF1, would combat this phenomenon when administered with common chemotherapeutic drug 5FU. Results demonstrated a cooperative effect between HF1 and 5FU on the drug resistant cell line, implying that administration of HF1 with 5FU results in cell death as measured by MTT assay.

Some cancer treatments lose efficacy when combined with treatments for excessive stomach acid, due to the changes in the stomach environment caused by the stomach acid treatments. Lin and Lin investigate information on oral cancer drugs to see what information is available on interactions of these drugs.

The authors looked at whether youth use of marijuana related to later high-risk drug use. Using survey data from 2010-2019 they found that youth marijuana use did correlate to an increased risk of high-risk drug use.

The authors found that treatment with AS20 suppressed phorbol 12-myristate 13-acetate (PMA) and 5-flurouracil (5-FU) induction of COX2 expression. We also observed AS20 treated cells showed DNA fragmentation in HeLa cells.

The authors investigate the ability of machine learning models to developing new drug-like molecules by learning desired chemical properties versus simply generating molecules that similar to those in the training set.

The authors test potential anti-inflammatory and pro-apoptotic effects of a polyherbal extract formulation on cultured breast cancer cells.