R. Abagyan

Generative Molecular Design and Experimental Validation of Selective Histamine H1 Inhibitors

The paper develops a generative molecular design platform, ATOM-GMD, to create selective histamine H1 inhibitors, which are validated experimentally with six compounds showing high potency and selectivity.

Allosteric inhibitors of Zika virus NS2B-NS3 protease targeting protease in super-open conformation

The paper identifies six allosteric inhibitors of ZIKV NS2B-NS3 protease targeting a super-open conformation pocket, showing low micromolar inhibition and antiviral activity.

Discovery of Potent Triple Inhibitors of Both SARS-CoV-2 Proteases and Human Cathepsin L

This paper identifies potent triple inhibitors targeting SARS-CoV-2 proteases and human cathepsin L, showing improved potency and antiviral effects compared to disulfiram.

High-throughput phenotypic screen identifies a new family of potent anti-amoebic compounds

This paper identifies a new family of potent anti-amoebic compounds through high-throughput screening of a chemical library against Entamoeba histolytica.

Crowdsourced identification of multi-target kinase inhibitors for RET- and TAU- based disease: the Multi-Targeting Drug DREAM Challenge

The paper reports on a DREAM Challenge to predict multi-target kinase inhibitors for RET-based tumors and Tauopathy, using neural network-based machine learning approaches.

Antineoplastic kinase inhibitors: a new class of potent anti-amoebic compounds

This study identifies six FDA-approved antineoplastic kinase inhibitors with potent anti-amoebic activity against Entamoeba histolytica, including one drug effective against both trophozoites and cysts.

Crosslinking-guided geometry of a complete CXC receptor-chemokine complex and the basis of chemokine subfamily selectivity

This paper determines the structure of the CXCR4-CXCL12 complex using crosslinking, revealing the geometry and selectivity determinants of CXC receptor-chemokine interactions.

A receptor for herbivore-associated molecular patterns mediates plant immunity

The paper identifies a plant receptor that detects herbivore-associated peptides, enhancing defense against caterpillars.

Nilotinib, an approved leukemia drug, inhibits Smoothened signaling in Hedgehog-dependent medulloblastoma

The paper shows Nilotinib inhibits Hedgehog signaling in medulloblastoma by directly targeting Smoothened, outperforming Vismodegib in cell lines and xenograft models.

Antimalarial drug mefloquine kills both trophozoite and cyst stages of Entamoeba

This study shows mefloquine is more effective and faster than metronidazole in killing both trophozoite and cyst stages of Entamoeba parasites.