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Biological and Medicinal Chemistry

Working Paper

A Probabilistic Molecular Fingerprint for Big Data Settings

Daniel Probst, Jean-Louis Reymond

Version 1 posted 09 October 2018

1,100

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Theoretical and Computational Chemistry

Working Paper

Building Attention and Edge Convolution Neural Networks for Bioactivity and Physical-Chemical Property Prediction

Michael Withnall, Edvard Lindelöf, Ola Engkvist, Hongming Chen

Version 2 posted 19 December 2019

1,477

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1

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Biological and Medicinal Chemistry

Working Paper

SARS-CoV-2 Pocketome: Severe Acute Respiratory Syndrome Coronavirus 2, Pockets Identification for Antiviral & Antimicrobial Phytomolecules and Drug Repurposing

Akhil Kumar, Ajit Kumar Shasany

Version 1 posted 23 June 2020

654

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2

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Biological and Medicinal Chemistry

Working Paper

Insilico Identification of Potential Antivirals and Molecular Dynamics Against SARS-CoV2 Main Protease and RBD of Spike Protein

Vijayakumar Rajendran, Saravanan Kandasamy, Ankita Gupta, Jagannathan Selvaraj, Kukkaler Channappa Shivanandappa

Version 1 posted 04 November 2020

515

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2

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Biological and Medicinal Chemistry

Working Paper

In silico screening for natural ligands to non-structural nsp7 conformers of SARS coronaviruses

Rafael Blasco, Julio Coll

Version 2 posted 11 December 2020

829

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Biological and Medicinal Chemistry

Working Paper

Comprehensive Virtual Screening of the Antiviral Potentialities of Marine Polycyclic Guanidine Alkaloids against SARS-CoV-2 (Covid-19)

Amr El-Demerdash, Ahmed M. Metwaly, Tarek Mohamed Abd El-Aziz4, Ibrahim H. Eissa, James D. Stockand

Version 1 posted 07 December 2020

361

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Theoretical and Computational Chemistry

Working Paper

Rapid rescoring and refinement of ligand-receptor complexes using REMD with a MC pose reservoir

Juan Alcantara, Kelley Chiu, John Bickel, Robert Rizzo, Carlos Simmerling

Version 1 posted 26 September 2023

135

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Biological and Medicinal Chemistry

Working Paper

One chiral fingerprint to find them all

Markus Orsi, Jean-Louis Reymond

Version 1 posted 20 December 2023

366

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1

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Biological and Medicinal Chemistry

Review

ViSAS for Entering Chemical Space: Virtual Screening of Analog Series and Related Advances

José J. Naveja-Romero, Fernanda I. Saldívar-González, Diana L. Prado-Romero, Angel J. Ruiz-Moreno, Marco Velasco-Velázquez, Ramón Alain Miranda-Quintana, José L. Medina-Franco

Version 1 posted 26 September 2022

470

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Biological and Medicinal Chemistry

Working Paper

Navigating the Chemical Space and Chemical Multiverse of a Unified Latin American Natural Product Database: LANaPDB

Alejandro Gómez-García, Daniel A. Acuña Jiménez, William J. Zamora, Haruna L. Barazorda-Ccahuana, Miguel Á. Chávez-Fumagalli, Marilia Valli, Adriano D. Andricopulo, Vanderlan da S. Bolzani, Dionisio A. Olmedo, Pablo N. Solís, Marvin J. Núñez, Johny R. Rodríguez Pérez, Hoover A. Valencia Sánchez, Héctor F. Cortés Hernández, José L. Medina-Franco

Version 1 posted 24 August 2023

214

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Refine Search

133 results in Virtual screening in Keywords: Virtual screening

A Probabilistic Molecular Fingerprint for Big Data Settings

Building Attention and Edge Convolution Neural Networks for Bioactivity and Physical-Chemical Property Prediction

SARS-CoV-2 Pocketome: Severe Acute Respiratory Syndrome Coronavirus 2, Pockets Identification for Antiviral & Antimicrobial Phytomolecules and Drug Repurposing

Insilico Identification of Potential Antivirals and Molecular Dynamics Against SARS-CoV2 Main Protease and RBD of Spike Protein

In silico screening for natural ligands to non-structural nsp7 conformers of SARS coronaviruses

Comprehensive Virtual Screening of the Antiviral Potentialities of Marine Polycyclic Guanidine Alkaloids against SARS-CoV-2 (Covid-19)

Rapid rescoring and refinement of ligand-receptor complexes using REMD with a MC pose reservoir

One chiral fingerprint to find them all

ViSAS for Entering Chemical Space: Virtual Screening of Analog Series and Related Advances

Navigating the Chemical Space and Chemical Multiverse of a Unified Latin American Natural Product Database: LANaPDB

133 results in Keywords: Virtual screening