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Publication search results
found 67 matches
- 2017
- Ji-Yong An, Lei Zhang, Yong Zhou, Yu-Jun Zhao, Da-Fu Wang:
Computational methods using weighed-extreme learning machine to predict protein self-interactions with protein evolutionary information. J. Cheminformatics 9(1): 47 (2017) - Mahendra Awale, Jean-Louis Reymond:
The polypharmacology browser: a web-based multi-fingerprint target prediction tool using ChEMBL bioactivity data. J. Cheminformatics 9(1): 11:1-11:10 (2017) - Mónika Bálint, Norbert Jeszenoi, István Horváth, David van der Spoel, Csaba Hetényi:
Systematic exploration of multiple drug binding sites. J. Cheminformatics 9(1): 65:1-65:12 (2017) - Francois Berenger, Oanh Vu, Jens Meiler:
Consensus queries in ligand-based virtual screening experiments. J. Cheminformatics 9(1): 60:1-60:13 (2017) - Ivana Blazenovic, Tobias Kind, Hrvoje Torbasinovic, Slobodan Obrenovic, Sajjan S. Mehta, Hiroshi Tsugawa, Tobias Wermuth, Nicolas Schauer, Martina Jahn, Rebekka Biedendieck, Dieter Jahn, Oliver Fiehn:
Comprehensive comparison of in silico MS/MS fragmentation tools of the CASMI contest: database boosting is needed to achieve 93% accuracy. J. Cheminformatics 9(1): 32:1-32:12 (2017) - Samuel Boobier, Anne Osbourn, John B. O. Mitchell:
Can human experts predict solubility better than computers? J. Cheminformatics 9(1): 63:1-63:14 (2017) - Mark I. Borkum, Patrick Reardon, Ronald C. Taylor, Nancy G. Isern:
Modeling framework for isotopic labeling of heteronuclear moieties. J. Cheminformatics 9(1): 14:1-14:11 (2017) - Luigi Capoferri, Marc van Dijk, Ariën S. Rustenburg, Tsjerk A. Wassenaar, Derk P. Kooi, Eko Aditya Rifai, Nico P. E. Vermeulen, Daan P. Geerke:
eTOX ALLIES: an automated pipeLine for linear interaction energy-based simulations. J. Cheminformatics 9(1): 58:1-58:13 (2017) - Marco Capuccini, Laeeq Ahmed, Wesley Schaal, Erwin Laure, Ola Spjuth:
Large-scale virtual screening on public cloud resources with Apache Spark. J. Cheminformatics 9(1): 15:1-15:6 (2017) - Ludovic Chaput, Liliane Mouawad:
Efficient conformational sampling and weak scoring in docking programs? Strategy of the wisdom of crowds. J. Cheminformatics 9(1): 37:1-37:18 (2017) - Hwanho Choi, Sun Young Cho, Ho Jeong Pak, Youngsoo Kim, Jung-Yun Choi, Yoon Jae Lee, Byung Hee Gong, Yeon Seok Kang, Taehoon Han, Geunbae Choi, Yeeun Cho, Soomin Lee, Dekwoo Ryoo, Hwangseo Park:
NPCARE: database of natural products and fractional extracts for cancer regulation. J. Cheminformatics 9(1): 2:1-2:9 (2017) - Sandip De, Felix Musil, Teresa Ingram, Carsten Baldauf, Michele Ceriotti:
Mapping and classifying molecules from a high-throughput structural database. J. Cheminformatics 9(1): 6:1-6:14 (2017) - Jie Dong, Zhi-Jiang Yao, Min-Feng Zhu, Ning-Ning Wang, Ben Lu, Alex F. Chen, Aiping Lu, Hongyu Miao, Wen-Bin Zeng, Dong-Sheng Cao:
ChemSAR: an online pipelining platform for molecular SAR modeling. J. Cheminformatics 9(1): 27:1-27:13 (2017) - Viktor Drgan, Spela Zuperl, Marjan Vracko, Claudia Cappelli, Marjana Novic:
CPANNatNIC software for counter-propagation neural network to assist in read-across. J. Cheminformatics 9(1): 30:1-30:15 (2017) - George van den Driessche, Denis Fourches:
Adverse drug reactions triggered by the common HLA-B*57: 01 variant: a molecular docking study. J. Cheminformatics 9(1): 13:1-13:17 (2017) - Peter Ertl:
An algorithm to identify functional groups in organic molecules. J. Cheminformatics 9(1): 36:1-36:7 (2017) - Ting Feng, Fu Chen, Yu Kang, Huiyong Sun, Hui Liu, Dan Li, Feng Zhu, Tingjun Hou:
HawkRank: a new scoring function for protein-protein docking based on weighted energy terms. J. Cheminformatics 9(1): 66:1-66:15 (2017) - German A. Preciat Gonzalez, Lemmer R. P. El Assal, Alberto Noronha, Ines Thiele, Hulda S. Haraldsdóttir, Ronan M. T. Fleming:
Comparative evaluation of atom mapping algorithms for balanced metabolic reactions: application to Recon 3D. J. Cheminformatics 9(1): 39:1-39:15 (2017) - Eli Fernández-de Gortari, César R. García-Jacas, Karina Martínez-Mayorga, José L. Medina-Franco:
Database fingerprint (DFP): an approach to represent molecular databases. J. Cheminformatics 9(1): 9:1-9:9 (2017) - Rajarshi Guha, Egon L. Willighagen:
Helping to improve the practice of cheminformatics. J. Cheminformatics 9(1): 40:1-40:2 (2017) - Oya Gürsoy, Martin Smiesko:
Searching for bioactive conformations of drug-like ligands with current force fields: how good are we? J. Cheminformatics 9(1): 29:1-29:13 (2017) - Marcus D. Hanwell, Wibe A. de Jong, Christopher J. Harris:
Open chemistry: RESTful web APIs, JSON, NWChem and the modern web application. J. Cheminformatics 9(1): 55:1-55:10 (2017) - Matthew J. Harvey, Andrew McLean, Henry S. Rzepa:
A metadata-driven approach to data repository design. J. Cheminformatics 9(1): 4:1-4:10 (2017) - Tong He, Marten Heidemeyer, Fuqiang Ban, Artem Cherkasov, Martin Ester:
SimBoost: a read-across approach for predicting drug-target binding affinities using gradient boosting machines. J. Cheminformatics 9(1): 24:1-24:14 (2017) - Philipp-Maximilian Jacob, Tian Lan, Jonathan M. Goodman, Alexei A. Lapkin:
A possible extension to the RInChI as a means of providing machine readable process data. J. Cheminformatics 9(1): 23:1-23:12 (2017) - Marcus Johansson, Valera Veryazov:
Automatic procedure for generating symmetry adapted wavefunctions. J. Cheminformatics 9(1): 8:1-8:8 (2017) - Leen Kalash, Cristina Val, Jhonny Azuaje, Maria Isabel Loza, Fredrik Svensson, Azedine Zoufir, Lewis H. Mervin, Graham Ladds, José M. Brea, Robert C. Glen, Eddy Sotelo, Andreas Bender:
Computer-aided design of multi-target ligands at A1R, A2AR and PDE10A, key proteins in neurodegenerative diseases. J. Cheminformatics 9(1): 67:1-67:19 (2017) - Samantha Kanza, Cerys Willoughby, Nicholas Gibbins, Richard J. Whitby, Jeremy G. Frey, Jana Erjavec, Klemen Zupancic, Matjaz Hren, Katarina Kovac:
Electronic lab notebooks: can they replace paper? J. Cheminformatics 9(1): 31:1-31:15 (2017) - Omer Kaspi, Abraham Yosipof, Hanoch Senderowitz:
RANdom SAmple Consensus (RANSAC) algorithm for material-informatics: application to photovoltaic solar cells. J. Cheminformatics 9(1): 34:1-34:15 (2017) - Hyoungrae Kim, Cheongyun Jang, Dharmendra Kumar Yadav, Mi-Hyun Kim:
The comparison of automated clustering algorithms for resampling representative conformer ensembles with RMSD matrix. J. Cheminformatics 9(1): 21:1-21:26 (2017)
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