Novel inhibitors to ADP ribose phosphatase of SARS-CoV-2 identified by structure-based high throughput virtual screening and molecular dynamics simulations

Drug repurposing against SARS-CoV-2 receptor binding domain using ensemble-based virtual screening and molecular dynamics simulations

(2021) Vikash Kumar et al.   COMPUTERS IN BIOLOGY AND MEDICINE

Molecular Basis for ADP-Ribose Binding to the Mac1 Domain of SARS-CoV-2 nsp3

(2020) David N. Frick et al.   BIOCHEMISTRY

Crystal structures of SARS-CoV-2 ADP-ribose phosphatase: from the apo form to ligand complexes

(2020) Karolina Michalska et al.   IUCrJ

Insights into SARS-CoV-2 genome, structure, evolution, pathogenesis and therapies: Structural genomics approach

(2020) Ahmad Abu Turab Naqvi et al.   BIOCHIMICA ET BIOPHYSICA ACTA-MOLECULAR BASIS OF DISEASE

A comparative overview of COVID-19, MERS and SARS: Review article

(2020) Jie Liu et al.   International Journal of Surgery

Hierarchical cluster analysis to identify the homogeneous desertification management units

(2019) Farhad Zolfaghari et al.   PLoS One

Nsp3 of coronaviruses: Structures and functions of a large multi-domain protein

(2018) Jian Lei et al.   ANTIVIRAL RESEARCH

Viral Macrodomains: Unique Mediators of Viral Replication and Pathogenesis

(2018) Anthony R. Fehr et al.   TRENDS IN MICROBIOLOGY

SwissSimilarity: A Web Tool for Low to Ultra High Throughput Ligand-Based Virtual Screening

(2016) Vincent Zoete et al.   Journal of Chemical Information and Modeling

How frequently do clusters occur in hierarchical clustering analysis? A graph theoretical approach to studying ties in proximity

(2016) Wilmer Leal et al.   Journal of Cheminformatics

OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins

(2015) Edward Harder et al.   Journal of Chemical Theory and Computation

Retraction: Role of cytochrome P450 in drug interactions

(2014) Zakia Bibi   Nutrition & Metabolism

Protein and ligand preparation: parameters, protocols, and influence on virtual screening enrichments

(2013) G. Madhavi Sastry et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Pharmacophore Fingerprint-Based Approach to Binding Site Subpocket Similarity and Its Application to Bioisostere Replacement

(2012) David J. Wood et al.   Journal of Chemical Information and Modeling

The VSGB 2.0 model: A next generation energy model for high resolution protein structure modeling

(2011) Jianing Li et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS