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List of works by Jacob D Durrant

A Computational Assay that Explores the Hemagglutinin/Neuraminidase Functional Balance Reveals the Neuraminidase Secondary Site as a Novel Anti-Influenza Target

scientific article published on 09 November 2018

A multidimensional strategy to detect polypharmacological targets in the absence of structural and sequence homology

scientific article

A virtual screening approach for identifying plants with anti H5N1 neuraminidase activity

scientific article

Applying Molecular Dynamics Simulations to Identify Rarely Sampled Ligand-bound Conformational States of Undecaprenyl Pyrophosphate Synthase, an Antibacterial Target ⬇️

scientific article

AutoClickChem: Click Chemistry in Silico ⬇️

scientific article published on March 15, 2012

AutoGrow: a novel algorithm for protein inhibitor design

scientific article

BINANA 2: Characterizing Receptor/Ligand Interactions in Python and JavaScript

publication published on 07 February 2022

BlendMol: advanced macromolecular visualization in Blender

scientific article published on 01 July 2019

Capturing the Mechanism Underlying TOP mRNA Binding to LARP1

scientific article published on 31 October 2019

Celastrol inhibits Plasmodium falciparum enoyl-acyl carrier protein reductase

scientific article published on 15 September 2014

Comparative chemical genomics reveal that the spiroindolone antimalarial KAE609 (Cipargamin) is a P-type ATPase inhibitor

scientific article

Computational approaches to mapping allosteric pathways.

scientific article

CrystalDock: a novel approach to fragment-based drug design

scientific article

DeepFrag: An Open-Source Browser App for Deep-Learning Lead Optimization

scientific article published in 2021

Documenting and harnessing the biological potential of molecules in Distributed Drug Discovery (D3) virtual catalogs.

scientific article published on 28 April 2017

Emerging Computational Methods for the Rational Discovery of Allosteric Drugs.

scientific article

Gypsum-DL: an open-source program for preparing small-molecule libraries for structure-based virtual screening

scientific article published on 24 May 2019

LigGrep: a tool for filtering docked poses to improve virtual-screening hit rates

scientific article published on 11 November 2020

LipidWrapper: an algorithm for generating large-scale membrane models of arbitrary geometry

scientific article

Machine-learning techniques applied to antibacterial drug discovery

scientific article

Mesoscale All-Atom Influenza Virus Simulations Suggest New Substrate Binding Mechanism

scientific article published on 19 February 2020

Microsecond Molecular Dynamics Simulations of Influenza Neuraminidase Suggest a Mechanism for the Increased Virulence of Stalk-Deletion Mutants

scientific article published on 04 May 2016

Molecular dynamics simulations and drug discovery ⬇️

scientific article published on October 28, 2011

Neural-Network Scoring Functions Identify Structurally Novel Estrogen-Receptor Ligands.

scientific article published on 18 August 2015

Non-bisphosphonate inhibitors of isoprenoid biosynthesis identified via computer-aided drug design.

scientific article

Novel mutation in hexokinase 2 confers resistance to 2-deoxyglucose by altering protein dynamics

scientific article published on 02 March 2022

Novel naphthalene-based inhibitors of Trypanosoma brucei RNA editing ligase 1

scientific article

Open-Source Browser-Based Tools for Structure-Based Computer-Aided Drug Discovery

scientific article published in 2022

PCAViz: An Open-Source Python/JavaScript Toolkit for Visualizing Molecular Dynamics Simulations in the Web Browser

scientific article published on 16 October 2019

POVME 2.0: An Enhanced Tool for Determining Pocket Shape and Volume Characteristics

scientific article

POVME: an algorithm for measuring binding-pocket volumes

scientific article

Potential drug-like inhibitors of Group 1 influenza neuraminidase identified through computer-aided drug design

scientific article

ProteinVR: Web-based molecular visualization in virtual reality

scientific article published on 31 March 2020

Pyrite: A blender plugin for visualizing molecular dynamics simulations using industry-standard rendering techniques

scientific article

The molecular dynamics of Trypanosoma brucei UDP-galactose 4'-epimerase: a drug target for African sleeping sickness

scientific article

Towards the development of novel Trypanosoma brucei RNA editing ligase 1 inhibitors ⬇️

scientific article published on August 30, 2011

Tryptophan contributions to the empirical free-energy profile in gramicidin A/M heterodimer channels.

scientific article published on 21 July 2006

WebChem Viewer: a tool for the easy dissemination of chemical and structural data sets

scientific article

Weighted Implementation of Suboptimal Paths (WISP): An Optimized Algorithm and Tool for Dynamical Network Analysis.

scientific article published on 14 January 2014

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