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List of works by Achim Zielesny

11th German Conference on Chemoinformatics (GCC 2015) : Fulda, Germany. 8-10 November 2015.

scientific article (publication date: April 2016)

A molecular fragment cheminformatics roadmap for mesoscopic simulation

scientific article (publication date: December 2014)

A review of optical chemical structure recognition tools

scientific article

Advancements in hand-drawn chemical structure recognition through an enhanced DECIMER architecture

scientific article published on 5 July 2024

An automated calculation pipeline for differential pair interaction energies with molecular force fields using the Tinker Molecular Modeling Package

scientific article published on 8 August 2024

Author Correction: DECIMER.ai: an open platform for automated optical chemical structure identification, segmentation and recognition in scientific publications

scientific article published on 27 September 2023

CDK-Taverna 2.0: migration and enhancements of an open-source pipelining solution

CDK-Taverna: an open workflow environment for cheminformatics

scientific article

Creating chemo- & bioinformatics workflows, further developments within the CDK-Taverna Project.

scientific article

DECIMER 1.0: deep learning for chemical image recognition using transformers

scientific article

DECIMER-Segmentation: Automated extraction of chemical structure depictions from scientific literature

DECIMER.ai: an open platform for automated optical chemical structure identification, segmentation and recognition in scientific publications

scientific article published on 19 August 2023

DECIMER: towards deep learning for chemical image recognition

scientific article

DECIMER—hand-drawn molecule images dataset

ErtlFunctionalGroupsFinder: automated rule-based functional group detection with the Chemistry Development Kit (CDK)

scientific article published on 04 June 2019

Jdpd: an open java simulation kernel for molecular fragment dissipative particle dynamics.

scientific article

MORTAR: a rich client application for in silico molecule fragmentation

scientific article published on 2 January 2023

Mesoscopic simulation of phospholipid membranes, peptides, and proteins with molecular fragment dynamics

scientific article published on 05 May 2015

Molecular fragment dynamics study on the water-air interface behavior of non-ionic polyoxyethylene alkyl ether surfactants

scientific article published on 13 August 2013

Molecular fragment dynamics study on the water-air interface behavior of non-ionic polyoxyethylene alkyl ether surfactants.

scientific article published on 11 March 2014

Molecular fragments chemoinformatics.

scientific article

Molecular simulations of peptides and proteins with Molecular Fragment Dynamics (MFD)

New developments on the cheminformatics open workflow environment CDK-Taverna

scientific article

Notes on molecular fragmentation and parameter settings for a dissipative particle dynamics study of a C10E4/water mixture with lamellar bilayer formation

scientific article published on 19 February 2023

Notes on the Treatment of Charged Particles for Studying Cyclotide/Membrane Interactions with Dissipative Particle Dynamics

scientific article published on 14 June 2022

Open data and algorithms for open science in AI-driven molecular informatics

scientific article published in 2023

Performance of chemical structure string representations for chemical image recognition using transformers

scientific article

RanDepict: Random chemical structure depiction generator

scientific article published on 6 June 2022

SPICES: a particle-based molecular structure line notation and support library for mesoscopic simulation

scientific article published on 09 August 2018

STOUT: SMILES to IUPAC names using neural machine translation

Scaffold Generator - A Java library implementing molecular scaffold functionalities in the Chemistry Development Kit (CDK)

Scaffold Generator: a Java library implementing molecular scaffold functionalities in the Chemistry Development Kit (CDK)

scientific article published on 10 November 2022

Too sweet: cheminformatics for deglycosylation in natural products

scientific article published on 04 November 2020

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