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Journal of Cheminformatics|May 26, 2019
Gypsum-DL: an open-source program for preparing small-molecule libraries for structure-based virtual screeningPatrick J Ropp, Jacob O Spiegel, Jennifer L Walker, et al.Journal of Cheminformatics|June 2, 2019
Leveraging heterogeneous data from GHS toxicity annotations, molecular and protein target descriptors and Tox21 assay readouts to predict and rationalise acute toxicityChad H G Allen, Lewis H Mervin, Samar Y Mahmoud, et al.Journal of Cheminformatics|October 30, 2010
MOLA: a bootable, self-configuring system for virtual screening using AutoDock4/Vina on computer clustersRui Mv Abreu, Hugo Jc Froufe, Maria João Rp Queiroz, et al.Journal of Cheminformatics|January 12, 2011
jCompoundMapper: An open source Java library and command-line tool for chemical fingerprintsGeorg Hinselmann, Lars Rosenbaum, Andreas Jahn, et al.Journal of Cheminformatics|January 11, 2011
CurlySMILES: a chemical language to customize and annotate encodings of molecular and nanodevice structuresAxel DrefahlJournal of Cheminformatics|February 1, 2011
Modular Chemical Descriptor Language (MCDL): Stereochemical modulesAndrei A Gakh, Michael N Burnett, Sergei V Trepalin, et al.Journal of Cheminformatics|February 9, 2011
Use of structure-activity landscape index curves and curve integrals to evaluate the performance of multiple machine learning prediction modelsNorman C Ledonne, Kevin Rissolo, James Bulgarelli, et al.Journal of Cheminformatics|May 11, 2011
PubChem3D: Similar conformersEvan E Bolton, Sunghwan Kim, Stephen H BryantJournal of Cheminformatics|March 26, 2021
SMPLIP-Score: predicting ligand binding affinity from simple and interpretable on-the-fly interaction fingerprint pattern descriptorsSurendra Kumar, Mi-Hyun KimJournal of Cheminformatics|June 16, 2016
IDAAPM: integrated database of ADMET and adverse effects of predictive modeling based on FDA approved drug dataAshenafi Legehar, Henri Xhaard, Leo GhemtioPageof 137