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Biological and Medicinal Chemistry

Working Paper

Structure-Based Design of Nucleoside-Derived Analogues as Sulfotransferase Inhibitors

Neil Kershaw, Dominic Byrne, Hollie Parsons, Neil G Berry, David Fernig, Patrick A. Eyers, Richard Cosstick

Version 1 posted 11 October 2019

432

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Biological and Medicinal Chemistry

Working Paper

ChemBioServer 2.0: An Advanced Web Server for Filtering, Clustering and Networking of Chemical Compounds Facilitating Both Drug Discovery and Repurposing

Evangelos Karatzas, Juan Eiros Zamora, Emmanouil Athanasiadis, Dimitris Dellis, Zoe Cournia, George Spyrou

Version 1 posted 08 July 2019

759

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Theoretical and Computational Chemistry

Working Paper

RASPD+: Fast Protein-Ligand Binding Free Energy Prediction Using Simplified Physicochemical Features

Stefan Holderbach, Lukas Adam, Bhyravabhotla Jayaram, Rebecca Wade, Goutam Mukherjee

Version 2 posted 01 September 2020

858

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Biological and Medicinal Chemistry

Working Paper

Structure-Guided Optimization of Small-Molecule Folate Uptake Inhibitors Targeting the Energy-Coupling Factor Transporters

Alexander F. Kiefer, Spyridon Bousis, Mostafa M. Hamed, Eleonora Diamanti, Jörg Haupenthal, Anna K. H. Hirsch

Version 1 posted 08 December 2021

168

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Augmented Hill-Climb increases reinforcement learning efficiency for language-based de novo molecule generation

Morgan Thomas, Noel M. O'Boyle, Andreas Bender, Chris de Graaf

Version 1 posted 15 April 2022

495

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1

Citations

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

283

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Biological and Medicinal Chemistry

Working Paper

Multitarget, Selective Compound Design Yields Potent Inhibitors of a Kinetoplastid Pteridine Reductase 1

Ina Poehner, Antonio Quotadamo, Joanna Panecka-Hofman, Rosaria Luciani, Matteo Santucci, Pasquale Linciano, Giacomo Landi, Flavio Di Pisa, Lucia Dello Iacono, Cecilia Pozzi, Stefano Mangani, Sheraz Gul, Gesa Witt, Bernhard Ellinger, Maria Kuzikov, Nuno Santarem, Anabela Cordeiro-da-Silva, Maria Paola Costi, Alberto Venturelli, Rebecca Wade

Version 5 posted 04 May 2022

1,198

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Theoretical and Computational Chemistry

Working Paper

Evaluation of Grey Wolf Optimization Algorithm on Rigid and Flexible Receptor Docking

Kin Meng Wong, Shirley Siu

Version 1 posted 31 January 2020

427

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Biological and Medicinal Chemistry

Working Paper

Synthesis and Mechanism of Action of Group a Streptogramin Antibiotics That Overcome Resistance

Qi Li, Jenna Pellegrino, D. John Lee, Arthur Tran, Ruoxi Wang, Jesslyn Park, Kaijie Ji, David Chow, Na Zhang, Axel Brilot, Justin Biel, Gydo van Zundert, Ken Borrelli, Dean Shinabarger, Cindy Wolfe, Beverly Murray, Matthew Jacobson, James Fraser, Ian Seiple

Version 2 posted 01 July 2019

1,670

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2

Citations

Theoretical and Computational Chemistry

Review

Chemoinformatics and Artificial Intelligence Colloquium: Progress and Challenges to Develop Bioactive Compounds

Jürgen Bajorath, Ana L. Chávez-Hernández, Miquel Duran-Frigola, Eli Fernández-de Gortari, Johann Gasteiger, Edgar López-López, Gerald M. Maggiora, José L. Medina-Franco, Oscar Méndez-Lucio, Jordi Mestres, Ramón Alain Miranda-Quintana, Tudor I. Oprea, Fabien Plisson, Fernando D. Prieto-Martínez, Raquel Rodríguez-Pérez, Paola Rondón-Villarreal, Fernanda I. Saldívar-Gonzalez, Norberto Sánchez-Cruz, Marilia Valli

Version 2 posted 09 August 2022

773

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Refine Search

31 results in structure-based drug design in Keywords: structure-based drug design

Structure-Based Design of Nucleoside-Derived Analogues as Sulfotransferase Inhibitors

ChemBioServer 2.0: An Advanced Web Server for Filtering, Clustering and Networking of Chemical Compounds Facilitating Both Drug Discovery and Repurposing

RASPD+: Fast Protein-Ligand Binding Free Energy Prediction Using Simplified Physicochemical Features

Structure-Guided Optimization of Small-Molecule Folate Uptake Inhibitors Targeting the Energy-Coupling Factor Transporters

Augmented Hill-Climb increases reinforcement learning efficiency for language-based de novo molecule generation

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

Multitarget, Selective Compound Design Yields Potent Inhibitors of a Kinetoplastid Pteridine Reductase 1

Evaluation of Grey Wolf Optimization Algorithm on Rigid and Flexible Receptor Docking

Synthesis and Mechanism of Action of Group a Streptogramin Antibiotics That Overcome Resistance

Chemoinformatics and Artificial Intelligence Colloquium: Progress and Challenges to Develop Bioactive Compounds

31 results in Keywords: structure-based drug design