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Herpes Simplex Virus 1 UL37 Protein Tyrosine Residues Conserved among All Alphaherpesviruses Are Required for Interactions with Glycoprotein K, Cytoplasmic Virion Envelopment, and Infectious Virus…

It is shown here that UL37 tyrosine residues conserved among all alphaherpesviruses serve critical roles in cytoplasmic virion envelopment and interactions with glycoprotein K (gK) and its interacting partner protein UL20 (N. Jambunathan, D. Chouljenko, P. Subramanian, and K. Kousoulas, J Virol 88:5927–5935).
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eRepo-ORP: Exploring the Opportunity Space to Combat Orphan Diseases with Existing Drugs.

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Cysteines and N-Glycosylation Sites Conserved among All Alphaherpesviruses Regulate Membrane Fusion in Herpes Simplex Virus 1 Infection

A critical role is found for the N glycosylation sites and cysteines for the structure and function of the amino terminus of HSV-1 glycoprotein K in virus-induced cell fusion and replication.
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eToxPred: a machine learning-based approach to estimate the toxicity of drug candidates

BackgroundThe efficiency of drug development defined as a number of successfully launched new pharmaceuticals normalized by financial investments has significantly declined. Nonetheless, recent…
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Break Down in Order To Build Up: Decomposing Small Molecules for Fragment-Based Drug Design with eMolFrag

eMolFrag, a new open-source software to decompose organic compounds into nonredundant fragments retaining molecular connectivity information, is described, which can be used to construct virtual screening libraries for targeted drug discovery.
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A graph-based approach to construct target-focused libraries for virtual screening

ESynth, an automated method to synthesize new compounds by reconnecting these building blocks following the connectivity patterns via an exhaustive graph-based search algorithm, opens up a possibility to rapidly construct virtual screening libraries for targeted drug discovery.
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eModel-BDB: a database of comparative structure models of drug-target interactions from the Binding Database

Validation results indicate that eModel-BDB contains models that are accurate not only at the global protein structure level but also with respect to the atomic details of bound ligands.
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Binding site matching in rational drug design: algorithms and applications

This review surveys 12 tools widely used to match pockets and elaborate on the development of more accurate meta-predictors, the incorporation of protein flexibility and the integration of powerful artificial intelligence technologies such as deep learning.
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The Amino Terminus of Herpes Simplex Virus 1 Glycoprotein K Is Required for Virion Entry via the Paired Immunoglobulin-Like Type-2 Receptor Alpha

Results indicate that the amino terminus of gK is functionally and physically associated with the gB-PILRα protein complex and regulates membrane fusion of the viral envelope with cellular membranes during virus entry as well as virus-induced cell-to-cell fusion.
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Large-scale computational drug repositioning to find treatments for rare diseases

EMatchSite, a new computer program to compare drug-binding sites, is combined with virtual screening to systematically explore opportunities to reposition known drugs to proteins associated with rare diseases, exposing new opportunities to combat orphan diseases with existing drugs.
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