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Theoretical and Computational Chemistry

Working Paper

Compilation of Potential Protein Targets for SARS-CoV-2: Preparation of Homology Model and Active Site Determination for Future Rational Antiviral Design

Sourav Pal, Dr. Arindam Talukdar

Version 1 posted 06 April 2020

1,394

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Biological and Medicinal Chemistry

Working Paper

MM-PBSA and the Importance of the Dielectric Constant for Kinase Drug Design

Melanie Schneider, Gilles Labesse

Version 1 posted 09 December 2020

649

Downloads

1

Citations

Biological and Medicinal Chemistry

Working Paper

Allosteric Modulation of PCSK9-LDLR Interaction: Can Structureless Loops be Drug Targets?

Ipsita Basu, Krishnendu Sinha, Zacharia Shah, Salim Shah, Suman Chakrabarty

Version 1 posted 31 October 2022

452

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Theoretical and Computational Chemistry

Working Paper

Enhancing Semiempirical Quantum Mechanical Scoring with Machine Learning: a new scoring function that accounts for both the enthalpic and entropic contributions to the ligand binding free energy

Thomas Evangelidis, Ilektra-Chara Giassa,, Mario Lovrić

Version 2 posted 27 December 2022

364

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Biological and Medicinal Chemistry

Review

Sulfoximines in Medicinal Chemistry: Emerging Trends and Opportunities from the Drug Designer’s Perspective

Ulrich Luecking

Version 1 posted 18 May 2022

5,573

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Biological and Medicinal Chemistry

Working Paper

Exploring aspartic protease inhibitor binding to design selective antimalarials

Raitis Bobrovs, Emils Basens, Laura Drunka, Iveta Kanepe, Sofija Matisone, Karlis Velins, Victor Andrianov, Gundars Leitis, Diana Zelencova-Gopejenko, Dace Rasina, Aigars Jirgensons, Kristaps Jaudzems

Version 1 posted 31 January 2022

431

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Biological and Medicinal Chemistry

Working Paper

Critical Assessment of pH-Dependent Lipophilic Profiles of Small Molecules for Drug Design: Which One Should We Use and In Which Cases?

Esteban Bertsch Aguilar, Sebastián Suñer Sánchez, Silvana Pinheiro, William J. Zamora Ramírez

Version 3 posted 17 July 2023

577

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Theoretical and Computational Chemistry

Working Paper

Sample Efficient Reinforcement Learning with Active Learning for Molecular Design

Michael Dodds, Jeff Guo, Thomas Löhr, Alessandro Tibo, Ola Engkvist, Jon Paul Janet

Version 1 posted 08 August 2023

846

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2

Citations

Theoretical and Computational Chemistry

Review

Molecular Similarity: Theory, Applications, and Perspectives

Kenneth Lopez Perez, Juan Avellaneda Tamayo, Lexin Chen, Edgar Lopez Lopez, K. Euridice Juarez Mercado, Jose Luis Medina Franco, Ramon Miranda-Quintana

Version 1 posted 24 November 2023

1,175

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Theoretical and Computational Chemistry

Working Paper

What impact does tautomerism have on drug properties and development?

Devendra Dhaked, Marc Nicklaus

Version 1 posted 27 May 2024

226

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Refine Search

84 results in drug design in Keywords: drug design

Compilation of Potential Protein Targets for SARS-CoV-2: Preparation of Homology Model and Active Site Determination for Future Rational Antiviral Design

MM-PBSA and the Importance of the Dielectric Constant for Kinase Drug Design

Allosteric Modulation of PCSK9-LDLR Interaction: Can Structureless Loops be Drug Targets?

Enhancing Semiempirical Quantum Mechanical Scoring with Machine Learning: a new scoring function that accounts for both the enthalpic and entropic contributions to the ligand binding free energy

Sulfoximines in Medicinal Chemistry: Emerging Trends and Opportunities from the Drug Designer’s Perspective

Exploring aspartic protease inhibitor binding to design selective antimalarials

Critical Assessment of pH-Dependent Lipophilic Profiles of Small Molecules for Drug Design: Which One Should We Use and In Which Cases?

Sample Efficient Reinforcement Learning with Active Learning for Molecular Design

Molecular Similarity: Theory, Applications, and Perspectives

What impact does tautomerism have on drug properties and development?

84 results in Keywords: drug design