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Biological and Medicinal Chemistry

Working Paper

In Silico Screening of Some Antiviral Phytochemicals as Drug Leads Against Covid-19

Monjur Ahmed Laskar, Moriom Begam, Manabendra Dutta Choudhury

Version 1 posted 16 June 2020

992

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Biological and Medicinal Chemistry

Working Paper

Novel Pharmacokinetics Profiler (PhaKinPro): Model Development, Validation, and Implementation as a Web-Tool for Triaging Compounds with Undesired PK Profiles

Marielle Rath, James Wellnitz, Holli-Joi Martin, Cleber Melo-Filho, Joshua Hochuli, Guilherme Martins da Silva, Jon-Michael Beasley, Travis Maxfield, Zoe Sessions, Konstantin Popov, Alexey Zakharov, Artem Cherkasov, Vinicius Alves, Eugene Muratov, Alexander Tropsha

Version 1 posted 20 March 2023

1,009

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Biological and Medicinal Chemistry

Working Paper

Molecular set representation learning

Maria Boulougouri, Pierre Vandergheynst, Daniel Probst

Version 2 posted 15 March 2024

1,027

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Theoretical and Computational Chemistry

Working Paper

Multi-task ADME/PK Prediction at Industrial Scale: Leveraging Large and Diverse Experimental Datasets

Moritz Walter, Jens Markus Borghardt, Lina Humbeck, Miha Skalic

Version 1 posted 12 January 2024

1,336

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1

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Biological and Medicinal Chemistry

Working Paper

STOPLIGHT: A Hit Scoring Calculator

James Wellnitz, Holli-Joi Martin, Mohammad Hossain, Marielle Rath, Colton Fox, Konstantin Popov, Timothy Willson, Eugene Muratov, Alexander Tropsha

Version 1 posted 24 August 2023

349

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Organic Chemistry

Working Paper

Decoding the Molecular Dance: In Silico Exploration of Cannabinoid Interactions with Key Protein Targets for Therapeutic Insights

Maite Docampo-Palcios, Giovanni Ramirez, Tesfay Tesfatsion, Monica Pittiglio, Kyle Ray, Westley Cruces

Version 2 posted 10 January 2024

570

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Biological and Medicinal Chemistry

Working Paper

Computational design of drugs for Epilepsy using a novel guided evolutionary algorithm for enhanced Blood Brain Barrier permeability

Sekhar Talluri

Version 1 posted 29 April 2024

136

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Biological and Medicinal Chemistry

Working Paper

AMPA GluA2 subunit competitive inhibitors for PICK1 PDZ domain: Pharmacophore-based virtual screening, molecular docking, molecular dynamics simulation, and ADME studies

Shravan B. Rathod, Pravin B. Prajapati, Ranjan Pal, Mohmedyasin F. Mansuri

Version 3 posted 12 October 2021

992

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Theoretical and Computational Chemistry

Working Paper

Droperidol as a Potential Inhibitor of Acyl-homoserine Lactone Synthase from A. baumannii: Insights from Virtual Screening, MD Simulations and MM/PBSA Calculations

Rajat Kumar Jha, Ekampreet Singh, Rameez Jabeer Khan, Ankit Kumar, Monika Jain, Jayaraman Muthukumaran, Amit Kumar Singh

Version 1 posted 12 May 2022

441

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Physical Chemistry

Review

Hydrogen bond donors in drug design

Peter Kenny

Version 1 posted 28 June 2022

10,137

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11 results in adme in Keywords: adme

In Silico Screening of Some Antiviral Phytochemicals as Drug Leads Against Covid-19

Novel Pharmacokinetics Profiler (PhaKinPro): Model Development, Validation, and Implementation as a Web-Tool for Triaging Compounds with Undesired PK Profiles

Molecular set representation learning

Multi-task ADME/PK Prediction at Industrial Scale: Leveraging Large and Diverse Experimental Datasets

STOPLIGHT: A Hit Scoring Calculator

Decoding the Molecular Dance: In Silico Exploration of Cannabinoid Interactions with Key Protein Targets for Therapeutic Insights

Computational design of drugs for Epilepsy using a novel guided evolutionary algorithm for enhanced Blood Brain Barrier permeability

AMPA GluA2 subunit competitive inhibitors for PICK1 PDZ domain: Pharmacophore-based virtual screening, molecular docking, molecular dynamics simulation, and ADME studies

Droperidol as a Potential Inhibitor of Acyl-homoserine Lactone Synthase from A. baumannii: Insights from Virtual Screening, MD Simulations and MM/PBSA Calculations

Hydrogen bond donors in drug design

11 results in Keywords: adme