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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
TLDR
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). Expand
Break Down in Order To Build Up: Decomposing Small Molecules for Fragment-Based Drug Design with eMolFrag
TLDR
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. Expand
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, recentExpand
A graph-based approach to construct target-focused libraries for virtual screening
TLDR
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. Expand
eModel-BDB: a database of comparative structure models of drug-target interactions from the Binding Database
TLDR
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. Expand
The Amino Terminus of Herpes Simplex Virus 1 Glycoprotein K Is Required for Virion Entry via the Paired Immunoglobulin-Like Type-2 Receptor Alpha
TLDR
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. Expand
Large-scale computational drug repositioning to find treatments for rare diseases
TLDR
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. Expand
Deletion of a Predicted β-Sheet Domain within the Amino Terminus of Herpes Simplex Virus Glycoprotein K Conserved among Alphaherpesviruses Prevents Virus Entry into Neuronal Axons
TLDR
It is shown that a predicted β-sheet domain, which is conserved among alphaherpesviruses, functions in HSV-1 entry into neuronal axons, suggesting that it may serve similar functions for other herpesviruses. Expand
Amino acid differences in glycoproteins B (gB), C (gC), H (gH) and L(gL) are associated with enhanced herpes simplex virus type-1 (McKrae) entry via the paired immunoglobulin-like type-2 receptor α
TLDR
It is shown that the human ocular and highly neurovirulent HSV-1 strain McKrae enters substantially more efficiently into cells via the gB-specific human paired immunoglobulin-like type-2 receptor-α (hPILR-α) rather than virulent strains F and KOS. Expand
Binding site matching in rational drug design: algorithms and applications
TLDR
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. Expand
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