Efficient 3D conformer generation of cyclic peptides formed by a disulfide bond

Por Huanyu Tao, Qilong Wu, Xuejun Zhao, Peicong Lin, Sheng-You Huang
Publicado em 2022-05-01

Off-targetP ML: an open source machine learning framework for off-target panel safety assessment of small molecules

Por Doha Naga, Wolfgang Muster, Eunice Musvasva, Gerhard F. Ecker
Publicado em 2022-05-01

Diversifying cheminformatics

Por Barbara Zdrazil, Rajarshi Guha
Publicado em 2022-04-01

Surge: a fast open-source chemical graph generator

Por Brendan D. McKay, Mehmet Aziz Yirik, Christoph Steinbeck
Publicado em 2022-04-01

Galaxy workflows for fragment-based virtual screening: a case study on the SARS-CoV-2 main protease

Por Simon Bray, Tim Dudgeon, Rachael Skyner, Rolf Backofen, Björn Grüning, Frank von Delft
Publicado em 2022-04-01

Machine learning to predict metabolic drug interactions related to cytochrome P450 isozymes

Por Ning-Ning Wang, Xiang-Gui Wang, Guo-Li Xiong, Zi-Yi Yang, Ai-Ping Lu, Xiang Chen, Shao Liu, Ting-Jun Hou, Dong-Sheng Cao
Publicado em 2022-04-01

The Molecule Cloud - compact visualization of large collections of molecules

Por Ertl Peter, Rohde Bernhard
Publicado em 2012-07-01

Application of the PM6 semi-empirical method to modeling proteins enhances docking accuracy of AutoDock

Por Bikadi Zsolt, Hazai Eszter
Publicado em 2009-09-01

Automated compound classification using a chemical ontology

Por Bobach Claudia, Böhme Timo, Laube Ulf, Püschel Anett, Weber Lutz
Publicado em 2012-12-01

Interpreting linear support vector machine models with heat map molecule coloring

Por Rosenbaum Lars, Hinselmann Georg, Jahn Andreas, Zell Andreas
Publicado em 2011-03-01

Estimation of the applicability domain of kernel-based machine learning models for virtual screening

Por Fechner Nikolas, Jahn Andreas, Hinselmann Georg, Zell Andreas
Publicado em 2010-03-01

Fast rule-based bioactivity prediction using associative classification mining

Por Yu Pulan, Wild David J
Publicado em 2012-11-01

New developments on the cheminformatics open workflow environment CDK-Taverna

Por Truszkowski Andreas, Jayaseelan Kalai, Neumann Stefan, Willighagen Egon L, Zielesny Achim, Steinbeck Christoph
Publicado em 2011-12-01

Linked open drug data for pharmaceutical research and development

Por Samwald Matthias, Jentzsch Anja, Bouton Christopher, Kallesøe Claus, Willighagen Egon, Hajagos Janos, Marshall M, Prud'hommeaux Eric, Hassenzadeh Oktie, Pichler Elgar, Stephens Susie
Publicado em 2011-05-01

CheS-Mapper - Chemical Space Mapping and Visualization in 3D

Por Gütlein Martin, Karwath Andreas, Kramer Stefan
Publicado em 2012-03-01

Semantic science and its communication - a personal view

Por Murray-Rust Peter
Publicado em 2011-10-01

Assessment of a variety of dispersion-corrected density functional theory calculations used in molecular crystal structure prediction

Por Doser Bernd, Neumann Marcus A
Publicado em 2012-05-01

Systematic search for pairwise dependencies of torsion angles

Por Schärfer Christin, Schulz-Gasch Tanja, Rarey Matthias
Publicado em 2012-05-01

Computer-aided studies of molecular structure-comparison of measured and computed ECD spectra

Por Moha Richard, Gossen Verena
Publicado em 2012-05-01

JPlogP: an improved logP predictor trained using predicted data

Por Jeffrey Plante, Stephane Werner
Publicado em 2018-12-01