Fragment Based Drug Design | List of Frontiers open access articles

Review

Published on 11 Sep 2015

A Role for Fragment-Based Drug Design in Developing Novel Lead Compounds for Central Nervous System Targets

in Neuropharmacology

Michael J. Wasko
Kendy A. Pellegrene
Jeffry D. Madura
Christopher K. Surratt

Frontiers in Neurology

doi 10.3389/fneur.2015.00197

17,587 views
27 citations

Methods

Published on 04 Jul 2022

Multi-Objective Drug Design Based on Graph-Fragment Molecular Representation and Deep Evolutionary Learning

in Experimental Pharmacology and Drug Discovery

Muhetaer Mukaidaisi
Andrew Vu
Karl Grantham
Alain Tchagang
Yifeng Li

Frontiers in Pharmacology

doi 10.3389/fphar.2022.920747

6,162 views
34 citations

Original Research

Published on 30 May 2022

Structural Characterization of Mycobacterium abscessus Phosphopantetheine Adenylyl Transferase Ligand Interactions: Implications for Fragment-Based Drug Design

in Structural Biology

Sherine E. Thomas
William J. McCarthy
Jamal El Bakali
Karen P. Brown
So Yeon Kim
Michal Blaszczyk
Vítor Mendes
Chris Abell
R. Andres Floto
Anthony G. Coyne

Frontiers in Molecular Biosciences

doi 10.3389/fmolb.2022.880432

4,632 views
9 citations

Perspective

Published on 16 Aug 2019

Pushing the Ligand Efficiency Metrics: Relative Group Contribution (RGC) Model as a Helpful Strategy to Promote a Fragment “Rescue” Effect

in Medicinal and Pharmaceutical Chemistry

Andrés Felipe Vásquez
Andrés González Barrios

Frontiers in Chemistry

doi 10.3389/fchem.2019.00564

4,621 views
4 citations

Original Research

Published on 30 Oct 2020

Identification of a New Potential SARS-COV-2 RNA-Dependent RNA Polymerase Inhibitor via Combining Fragment-Based Drug Design, Docking, Molecular Dynamics, and MM-PBSA Calculations

in Medicinal and Pharmaceutical Chemistry

Mahmoud A. El Hassab
Aly A. Shoun
Sara T. Al-Rashood
Tarfah Al-Warhi
Wagdy M. Eldehna

Frontiers in Chemistry

doi 10.3389/fchem.2020.584894

10,354 views
41 citations

Original Research

Published on 14 Apr 2021

New Quinolinone O-GlcNAc Transferase Inhibitors Based on Fragment Growth

in Chemical Biology

Matjaž Weiss
Elena M. Loi
Maša Sterle
Cyril Balsollier
Tihomir Tomašič
Roland J. Pieters
Martina Gobec
Marko Anderluh

Frontiers in Chemistry

doi 10.3389/fchem.2021.666122

6,947 views
11 citations

Original Research

Published on 02 Aug 2021

Non-Extensive Fragmentation of Natural Products and Pharmacophore-Based Virtual Screening as a Practical Approach to Identify Novel Promising Chemical Scaffolds

in Theoretical and Computational Chemistry

Andrés Felipe Vásquez
Alejandro Reyes Muñoz
Jorge Duitama
Andrés González Barrios

Frontiers in Chemistry

doi 10.3389/fchem.2021.700802

4,529 views
2 citations

Articles

A Role for Fragment-Based Drug Design in Developing Novel Lead Compounds for Central Nervous System Targets

Multi-Objective Drug Design Based on Graph-Fragment Molecular Representation and Deep Evolutionary Learning

Structural Characterization of Mycobacterium abscessus Phosphopantetheine Adenylyl Transferase Ligand Interactions: Implications for Fragment-Based Drug Design

Pushing the Ligand Efficiency Metrics: Relative Group Contribution (RGC) Model as a Helpful Strategy to Promote a Fragment “Rescue” Effect

Identification of a New Potential SARS-COV-2 RNA-Dependent RNA Polymerase Inhibitor via Combining Fragment-Based Drug Design, Docking, Molecular Dynamics, and MM-PBSA Calculations

New Quinolinone O-GlcNAc Transferase Inhibitors Based on Fragment Growth

Non-Extensive Fragmentation of Natural Products and Pharmacophore-Based Virtual Screening as a Practical Approach to Identify Novel Promising Chemical Scaffolds