Novel cyclohexanone compound as a potential ligand against SARS-CoV-2 main-protease

Remdesivir and chloroquine effectively inhibit the recently emerged novel coronavirus (2019-nCoV) in vitro

(2020) Manli Wang et al.   CELL RESEARCH

Rapid Identification of Potential Inhibitors of SARS‐CoV‐2 Main Protease by Deep Docking of 1.3 Billion Compounds

(2020) Anh-Tien Ton et al.   Molecular Informatics

Hydroxychloroquine, a less toxic derivative of chloroquine, is effective in inhibiting SARS-CoV-2 infection in vitro

(2020) Jia Liu et al.   Cell Discovery

Structural insight into conformational dynamics of non-active site mutations in KasA: A Mycobacterium tuberculosis target protein

(2019) Manikandan Jayaraman et al.   GENE

ProTox-II: a webserver for the prediction of toxicity of chemicals

(2018) Priyanka Banerjee et al.   NUCLEIC ACIDS RESEARCH

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

(2017) Antoine Daina et al.   Scientific Reports

Curcumin and Ellagic acid synergistically induce ROS generation, DNA damage, p53 accumulation and apoptosis in HeLa cervical carcinoma cells

(2016) Devbrat Kumar et al.   BIOMEDICINE & PHARMACOTHERAPY

AVCpred: an integrated web server for prediction and design of antiviral compounds

(2016) Abid Qureshi et al.   Chemical Biology & Drug Design

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

Structural perspective of ARHI mediated inhibition of STAT3 signaling: An insight into the inactive to active transition of ARHI and its interaction with STAT3 and importinβ

(2015) Kannan Muthu et al.   CELLULAR SIGNALLING

Evidence for Substrate Binding-Induced Zwitterion Formation in the Catalytic Cys-His Dyad of the SARS-CoV Main Protease

(2014) Alexander Paasche et al.   BIOCHEMISTRY

Pharmacokinetic Properties and In Silico ADME Modeling in Drug Discovery

(2013) Kathia M. Honorio et al.   Medicinal Chemistry

Open Babel: An open chemical toolbox

(2011) Noel M O'Boyle et al.   Journal of Cheminformatics

AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

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

Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions

(2009) Peter Ertl et al.   Journal of Cheminformatics