Molecular fragments chemoinformatics

JOURNAL ARTICLE published May 2010 in Journal of Cheminformatics

Authors: Hubert Kuhn | Stefan Neumann | Christoph Steinbeck | Carsten Wittekindt | Achim Zielesny

Cheminformatics and computational chemistry in lead optimisation

JOURNAL ARTICLE published December 2011 in Journal of Cheminformatics

Authors: Andrew R Leach

Structure and thermodynamics of nonaqueous solvation by integral equation theory

JOURNAL ARTICLE published December 2012 in Journal of Cheminformatics

Authors: Roland Frach | Jochen Heil | Stefan M Kast

A document classifier for medicinal chemistry publications trained on the ChEMBL corpus

JOURNAL ARTICLE published December 2014 in Journal of Cheminformatics

Authors: George Papadatos | Gerard JP van Westen | Samuel Croset | Rita Santos | Simone Trubian | John P Overington

An activity canyon characterization of the pharmacological topography

JOURNAL ARTICLE published December 2016 in Journal of Cheminformatics

Authors: Varsha S. Kulkarni | David J. Wild

Accelerating turbo similarity searching in chemoinformatics on multicore and GPU platforms

JOURNAL ARTICLE published March 2014 in Journal of Cheminformatics

Authors: Marwah Haitham Al Laila | Nurul Malim | Nur’Aini Abdul Rashid

Robustness under parameter and problem domain alterations of Bayesian optimization methods for chemical reactions

JOURNAL ARTICLE published 1 September 2022 in Journal of Cheminformatics

Research funded by Engineering and Physical Sciences Research Council (EP/S000356/1,EP/S000356/1,EP/S000356/1,EP/S000356/1,EP/S000356/1)

Authors: Rubaiyat Mohammad Khondaker | Stephen Gow | Samantha Kanza | Jeremy G Frey | Mahesan Niranjan

Balancing selectivity vs stability using molecular dynamics and umbrella sampling

JOURNAL ARTICLE published March 2014 in Journal of Cheminformatics

Authors: Jeremie Mortier | Elisabeth K Nyakatura | Markus Miettinen | Carsten Baldauf | Gerhard Wolber | Beate Koksch

Correction to: A new topological descriptor for water network structure

JOURNAL ARTICLE published December 2019 in Journal of Cheminformatics

Authors: Lee Steinberg | John Russo | Jeremy Frey

Phototoxicity – from molecular descriptors to classification models

JOURNAL ARTICLE published December 2011 in Journal of Cheminformatics

Authors: Friedemann Schmidt | Andreas Evers | Alexander Amberg | Gerhard Hessler | Catherine Robles | Karl-Heinz Baringhaus

Efficient extraction of canonical spatial relationships using a recursive enumeration of k-subsets

JOURNAL ARTICLE published May 2010 in Journal of Cheminformatics

Authors: Georg Hinselmann | Nikolas Fechner | A Jahn | Andreas Zell

Statistical principle-based approach for gene and protein related object recognition

JOURNAL ARTICLE published December 2018 in Journal of Cheminformatics

Research funded by Ministry of Science and Technology, Taiwan (105-2221-E-001-008-MY3,103-2221-E-008-044-MY3)

Authors: Po-Ting Lai | Ming-Siang Huang | Ting-Hao Yang | Wen-Lian Hsu | Richard Tzong-Han Tsai

Analysis of in vitrobioactivity data extracted from drug discovery literature and patents: Ranking 1654 human protein targets by assayed compounds and molecular scaffolds

JOURNAL ARTICLE published December 2011 in Journal of Cheminformatics

Authors: Christopher Southan | Kiran Boppana | Sarma ARP Jagarlapudi | Sorel Muresan

The influence of training actives/inactives ratio on machine learning performance

JOURNAL ARTICLE published March 2013 in Journal of Cheminformatics

Authors: Rafał Kurczab | Sabina Smusz | Andrzej J Bojarski

COCONUT online: Collection of Open Natural Products database

JOURNAL ARTICLE published December 2021 in Journal of Cheminformatics

Authors: Maria Sorokina | Peter Merseburger | Kohulan Rajan | Mehmet Aziz Yirik | Christoph Steinbeck

High-quality and universal empirical atomic charges for chemoinformatics applications

JOURNAL ARTICLE published December 2015 in Journal of Cheminformatics

Research funded by National Institutes of Health (U01 GM094612) | National Institutes of Health (R01 GM071872) | National Institutes of Health (U54 GM094618) | Czech Science Foundation (13-25401S) | Seventh Framework Programme (CZ.1.05/1.1.00/02.0068) | European Social Fund (CZ.1.05/1.1.00/02.0068) | European Social Fund (CZ.1.07/2.3.00/30.0009)

Authors: Stanislav Geidl | Tomáš Bouchal | Tomáš Raček | Radka Svobodová Vařeková | Václav Hejret | Aleš Křenek | Ruben Abagyan | Jaroslav Koča

HAMdb: a database of human autophagy modulators with specific pathway and disease information

JOURNAL ARTICLE published December 2018 in Journal of Cheminformatics

Research funded by National Key Basic Research Program (2015CB910700) | National Natural Science Foundation of China (81402853,81501619)

Authors: Ning-Ning Wang | Jie Dong | Lin Zhang | Defang Ouyang | Yan Cheng | Alex F. Chen | Ai-Ping Lu | Dong-Sheng Cao

One molecular fingerprint to rule them all: drugs, biomolecules, and the metabolome

JOURNAL ARTICLE published December 2020 in Journal of Cheminformatics

Research funded by Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung (200020_178998)

Authors: Alice Capecchi | Daniel Probst | Jean-Louis Reymond

Learnt representations of proteins can be used for accurate prediction of small molecule binding sites on experimentally determined and predicted protein structures

JOURNAL ARTICLE published 14 March 2024 in Journal of Cheminformatics

Research funded by Engineering and Physical Sciences Research Council (EP/N509711/1)

Authors: Anna Carbery | Martin Buttenschoen | Rachael Skyner | Frank von Delft | Charlotte M. Deane

Molecular optimization by capturing chemist’s intuition using deep neural networks

JOURNAL ARTICLE published December 2021 in Journal of Cheminformatics

Authors: Jiazhen He | Huifang You | Emil Sandström | Eva Nittinger | Esben Jannik Bjerrum | Christian Tyrchan | Werngard Czechtizky | Ola Engkvist