COVID-19: In silico identification of potent α-ketoamide inhibitors targeting the main protease of the SARS-CoV-2

Molecular Docking Identification for the efficacy of Some Zinc Complexes with Chloroquine and Hydroxychloroquine against Main Protease of COVID-19

(2021) R.K. Hussein et al.   JOURNAL OF MOLECULAR STRUCTURE

The Architecture of SARS-CoV-2 Transcriptome

(2020) Dongwan Kim et al.   CELL

Ligand and structure-based virtual screening applied to the SARS-CoV-2 main protease: an in silico repurposing study

(2020) Witor Ribeiro Ferraz et al.   Future Medicinal Chemistry

Comparing SARS-CoV-2 with SARS-CoV and influenza pandemics

(2020) Eskild Petersen et al.   LANCET INFECTIOUS DISEASES

Computer modeling of a potential agent against SARS‐Cov ‐2 ( COVID ‐19) protease

(2020) Arthur M. Lesk et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

Identification of SARS-CoV-2 Cell Entry Inhibitors by Drug Repurposing Using in silico Structure-Based Virtual Screening Approach

(2020) Shweta Choudhary et al.   Frontiers in Immunology

Preliminary Virtual Screening Studies to Identify GRP78 Inhibitors Which May Interfere with SARS-CoV-2 Infection

(2020) Andreia Palmeira et al.   Pharmaceuticals

The SARS-CoV-2 main protease as drug target

(2020) Sven Ullrich et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Identification of potential inhibitors of SARS-CoV-2 main protease from Aloe vera compounds: A molecular docking study

(2020) Pius T. Mpiana et al.   CHEMICAL PHYSICS LETTERS

Virtual screening of approved drugs as potential SARS-CoV-2 main protease inhibitors

(2020) Alicia Jiménez-Alberto et al.   COMPUTATIONAL BIOLOGY AND CHEMISTRY

Application of Berendsen barostat in dissipative particle dynamics for nonequilibrium dynamic simulation

(2017) Yuqing Lin et al.   JOURNAL OF CHEMICAL PHYSICS

SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules

(2017) Antoine Daina et al.   Scientific Reports

Synthesis and structure–activity relationship of α-keto amides as enterovirus 71 3C protease inhibitors

(2016) Debin Zeng et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

OriginPro 9.1: Scientific Data Analysis and Graphing Software—Software Review

(2014) E. Seifert   Journal of Chemical Information and Modeling

Structure and dynamics of TIP3P, TIP4P, and TIP5P water near smooth and atomistic walls of different hydroaffinity

(2014) Michael F. Harrach et al.   JOURNAL OF CHEMICAL PHYSICS

QSARINS-chem: Insubria datasets and new QSAR/QSPR models for environmental pollutants in QSARINS

(2014) Paola Gramatica et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Ligand-Based Pharmacophore Modeling and Virtual Screening for the Discovery of Novel 17β-Hydroxysteroid Dehydrogenase 2 Inhibitors

(2014) Anna Vuorinen et al.   JOURNAL OF MEDICINAL CHEMISTRY

PTRAJ and CPPTRAJ: Software for Processing and Analysis of Molecular Dynamics Trajectory Data

(2013) Daniel R. Roe et al.   Journal of Chemical Theory and Computation

QSARINS: A new software for the development, analysis, and validation of QSAR MLR models

(2013) Paola Gramatica et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Real External Predictivity of QSAR Models. Part 2. New Intercomparable Thresholds for Different Validation Criteria and the Need for Scatter Plot Inspection

(2012) Nicola Chirico et al.   Journal of Chemical Information and Modeling

Real External Predictivity of QSAR Models: How To Evaluate It? Comparison of Different Validation Criteria and Proposal of Using the Concordance Correlation Coefficient

(2011) Nicola Chirico et al.   Journal of Chemical Information and Modeling

Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information

(2011) Iurii Sushko et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

ACEMD: Accelerating Biomolecular Dynamics in the Microsecond Time Scale

(2009) M. J. Harvey et al.   Journal of Chemical Theory and Computation

AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

(2009) Garrett M. Morris et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY