Identification of a novel inhibitor of SARS-CoV-2 3CL-PRO through virtual screening and molecular dynamics simulation

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Clinical features of patients infected with 2019 novel coronavirus in Wuhan, China

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A pneumonia outbreak associated with a new coronavirus of probable bat origin

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The species Severe acute respiratory syndrome-related coronavirus: classifying 2019-nCoV and naming it SARS-CoV-2

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Development of novel anti-malarial from structurally diverse library of molecules, targeting plant-like CDPK1, a multistage growth regulator of P. falciparum

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The Architecture of SARS-CoV-2 Transcriptome

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Prediction of Novel Inhibitors of the Main Protease (M-pro) of SARS-CoV-2 through Consensus Docking and Drug Reposition

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Public Health Interventions for COVID-19

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Improving Protein-Ligand Docking Results with High-Throughput Molecular Dynamics Simulations

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Putative Inhibitors of SARS-CoV-2 Main Protease from A Library of Marine Natural Products: A Virtual Screening and Molecular Modeling Study

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A SARS-CoV-2 protein interaction map reveals targets for drug repurposing

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Structure of Mpro from SARS-CoV-2 and discovery of its inhibitors

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Structure-based design of antiviral drug candidates targeting the SARS-CoV-2 main protease

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Crystal structure of SARS-CoV-2 main protease provides a basis for design of improved α-ketoamide inhibitors

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Discovering Anti-Cancer Drugs via Computational Methods

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Open access in silico tools to predict the ADMET profiling of drug candidates

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Natural-like products as potential SARS-CoV-2 Mpro inhibitors: in-silico drug discovery

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An in silico approach for identification of novel inhibitors as potential therapeutics targeting COVID-19 main protease

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Structure-based virtual screening and molecular dynamics simulation of SARS-CoV-2 Guanine-N7 methyltransferase (nsp14) for identifying antiviral inhibitors against COVID-19

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Impacts of COVID-19 on childhood malnutrition and nutrition-related mortality

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Structure-based screening of novel lichen compounds against SARS Coronavirus main protease (Mpro) as potentials inhibitors of COVID-19

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SARS-CoV-2 proteome microarray for global profiling of COVID-19 specific IgG and IgM responses

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Current and future global climate impacts resulting from COVID-19

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Lead Finding from Selected Flavonoids with Antiviral (SARS-CoV-2) Potentials against COVID-19: An in-silico Evaluation

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Rational approach toward COVID-19 main protease inhibitors via molecular docking, molecular dynamics simulation and free energy calculation

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Synthetic flavonoids as potential antiviral agents against SARS-CoV-2 main protease

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Targeting SARS-CoV-2 main protease: structure based virtual screening, in silico ADMET studies and molecular dynamics simulation for identification of potential inhibitors

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ADMET modeling approaches in drug discovery

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Predicting the bioactive conformations of macrocycles: a molecular dynamics-based docking procedure with DynaDock

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Autodock Vina Adopts More Accurate Binding Poses but Autodock4 Forms Better Binding Affinity

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POAP: A GNU parallel based multithreaded pipeline of open babel and AutoDock suite for boosted high throughput virtual screening

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Evaluation of AutoDock and AutoDock Vina on the CASF-2013 benchmark

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High content, high-throughput screening for small molecule inducers of NF-κB translocation

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ADMETlab: a platform for systematic ADMET evaluation based on a comprehensively collected ADMET database

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A small-molecule inhibitor of HIV-1 Rev function detected by a diversity screen based on RRE-Rev interference

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Molecular dynamics simulations and novel drug discovery

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Improving Accuracy, Diversity, and Speed with Prime Macrocycle Conformational Sampling

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

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A BOILED-Egg To Predict Gastrointestinal Absorption and Brain Penetration of Small Molecules

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Comprehensive evaluation of ten docking programs on a diverse set of protein–ligand complexes: the prediction accuracy of sampling power and scoring power

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Role of computer-aided drug design in modern drug discovery

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Discovery of compounds that protect tyrosine hydroxylase activity through different mechanisms

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g_mmpbsa—A GROMACS Tool for High-Throughput MM-PBSA Calculations

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Tools and rules for macrocycles

(2014) Christian Heinis   Nature Chemical Biology

Comparing Neural-Network Scoring Functions and the State of the Art: Applications to Common Library Screening

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Lessons Learned in Empirical Scoring with smina from the CSAR 2011 Benchmarking Exercise

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The influence of lipophilicity in drug discovery and design

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Macrocycles in new drug discovery

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Variability in docking success rates due to dataset preparation

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Directory of Useful Decoys, Enhanced (DUD-E): Better Ligands and Decoys for Better Benchmarking

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Open Babel: An open chemical toolbox

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Physiochemical property space distribution among human metabolites, drugs and toxins

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AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading

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AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

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CHARMM general force field: A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields

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The exploration of macrocycles for drug discovery — an underexploited structural class

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Computer-aided drug discovery and development (CADDD): In silico-chemico-biological approach

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