pypi: rdkit | Projects | Ecosyste.ms: Papers

10.1039/d0sc05337f

A data-driven perspective on the colours of metal–organic frameworks
Cited by: 14
Author(s): Kevin Maik Jablonka, Seyed Mohamad Moosavi, Mehrdad Asgari, Christopher P. Ireland, Luc Patiny, Berend Smit
Software Mentions: 14
Published: almost 4 years ago

10.1371/journal.pcbi.1008724

Spec2Vec: Improved mass spectral similarity scoring through learning of structural relationships
Cited by: 81
Author(s): Florian Huber, Lars Ridder, Stefan Verhoeven, Jurriaan H. Spaaks, F. Diblen, Simon Rogers, Justin J. J. van der Hooft
Software Mentions: 9
Published: almost 4 years ago

10.3390/ijms22062846

Predicting Potential Endocrine Disrupting Chemicals Binding to Estrogen Receptor α (ERα) Using a Pipeline Combining Structure-Based and Ligand-Based in Silico Methods
Cited by: 5
Author(s): Asma Sellami, Matthieu Montès, Nathalie Lagarde
Software Mentions: 5
Published: over 3 years ago

10.3390/ijms20205062

DockNmine, a Web Portal to Assemble and Analyse Virtual and Experimental Interaction Data
Cited by: 6
Author(s): Ennys Gheyouche, Romain Launay, Jean Lethiec, Antoine Labeeuw, Caroline Roze, Alan Amossé, Stéphane Teletchea
Software Mentions: 4
Published: about 5 years ago

10.3390/ijms21207648

Performance of Force-Field- and Machine Learning-Based Scoring Functions in Ranking MAO-B Protein–Inhibitor Complexes in Relevance to Developing Parkinson’s Therapeutics
Cited by: 8
Author(s): Natarajan Arul Murugan, Charuvaka Muvva, Chitra Jeyarajpandian, Jeyaraman Jeyakanthan, V. Subramanian
Software Mentions: 4
Published: about 4 years ago

10.3390/ijms21165847

Deep Learning Modeling of Androgen Receptor Responses to Prostate Cancer Therapies
Cited by: 11
Author(s): Oliver Snow, Nada Lallous, Martin Ester, Artem Cherkasov
Software Mentions: 4
Published: over 4 years ago

10.1007/s10822-021-00405-6

Multitask machine learning models for predicting lipophilicity (logP) in the SAMPL7 challenge
Cited by: 9
Author(s): Eelke B. Lenselink, Pieter F. W. Stouten
Software Mentions: 4
Published: over 3 years ago

10.1080/14686996.2017.1401424

ChemTS: an efficient python library for <i>de novo</i> molecular generation
Cited by: 170
Author(s): Xiufeng Yang, Jinzhe Zhang, Kazuki Yoshizoe, Kei Terayama, Koji Tsuda
Software Mentions: 3
Published: almost 7 years ago

10.1080/14756366.2016.1260565

Exploring the first Rimonabant analog-opioid peptide hybrid compound, as bivalent ligand for CB1 and opioid receptors
Cited by: 26
Author(s): Adriano Mollica, Sveva Pelliccia, Valeria Famiglini, Azzurra Stefanucci, Giorgia Macedonio, Annalisa Chiavaroli, Giustino Orlando, Luigi Brunetti, Claudio Ferrante, Stefano Pieretti, Ettore Novellino, Sándor Benyhe, Ferenc Zádor, Anna Erdei, Edina Szűcs, Reza Samavati, Szalbolch Dvrorasko, Csaba Tömböly, Rino Ragno, Alexandros Patsilinakos, Romano Silvestri
Software Mentions: 3
Published: almost 8 years ago

10.1186/s13321-015-0078-2

Open Drug Discovery Toolkit (ODDT): a new open-source player in the drug discovery field
Cited by: 120
Author(s): Maciej Wójcikowski, Piotr Zielenkiewicz, Paweł Siedlecki
Software Mentions: 3
Published: over 9 years ago

10.3390/ijms22157773

BonMOLière: Small-Sized Libraries of Readily Purchasable Compounds, Optimized to Produce Genuine Hits in Biological Screens across the Protein Space
Cited by: 1
Author(s): Neann Mathai, Conrad Stork, Johannes Kirchmair
Software Mentions: 2
Published: over 3 years ago

10.1371/journal.pcbi.1008653

TranSynergy: Mechanism-driven interpretable deep neural network for the synergistic prediction and pathway deconvolution of drug combinations
Cited by: 66
Author(s): Liu Qiao, Lei Xie
Software Mentions: 2
Published: almost 4 years ago

10.1371/journal.pone.0250620

A computational method for drug sensitivity prediction of cancer cell lines based on various molecular information
Cited by: 8
Author(s): Fatemeh Ahmadi Moughari, Changiz Eslahchi
Software Mentions: 2
Published: over 3 years ago

10.1039/c9sc04606b

DeltaDelta neural networks for lead optimization of small molecule potency
Cited by: 44
Author(s): José Jiménez-Luna, Laura Pérez‐Benito, Gerard Martínez-Rosell, Simone Sciabola, Rubben Torella, Gary Tresadern, Gianni De Fabritiis
Software Mentions: 2
Published: almost 6 years ago

10.1186/s13321-019-0381-4

Machine learning models for hydrogen bond donor and acceptor strengths using large and diverse training data generated by first-principles interaction free energies
Cited by: 16
Author(s): Christoph Bauer, Gisbert Schneider, Andreas H. Göller
Software Mentions: 2
Published: about 5 years ago

10.1186/s13321-021-00487-2

MAIP: a web service for predicting blood‐stage malaria inhibitors
Cited by: 14
Author(s): Nicolas Bosc, Eloy Félix, Ricardo Arcila, David Méndez, Martin Saunders, Darren V. S. Green, Jason Ochoada, Anang A. Shelat, Éric Martin, Preeti Iyer, Ola Engkvist, Andreas Verras, James Duffy, Jeremy N. Burrows, Mark Gardner, Andrew R. Leach
Software Mentions: 2
Published: over 3 years ago

10.1186/s13321-021-00494-3

Using GANs with adaptive training data to search for new molecules
Cited by: 18
Author(s): Andrew E. Blanchard, Christopher B. Stanley, Debsindhu Bhowmik
Software Mentions: 2
Published: over 3 years ago

10.1038/s41598-021-81486-z

Chemoprotective antimalarials identified through quantitative high-throughput screening of Plasmodium blood and liver stage parasites
Cited by: 12
Author(s): Dorjbal Dorjsuren, Richard T. Eastman, Kathryn J. Wicht, Daniel J. Jansen, Daniel C. Talley, Benjamin A Sigmon, Alexey Zakharov, Norma Roncal, Andrew T. Girvin, Yevgeniya Antonova‐Koch, Paul M Will, Pranav Shah, Hongmao Sun, Carleen Klumpp‐Thomas, Sachel Mok, Tomas Yeo, Stephan Meister, Juan Marugán, Leila Ross, Xin Xu, David J. Maloney, Ajit Jadhav, Bryan T. Mott, Richard J Sciotti, Elizabeth A. Winzeler, Norman C. Waters, Robert F. Campbell, Wenwei Huang, Anton Simeonov, David A. Fidock
Software Mentions: 2
Published: almost 4 years ago

10.3390/ijms22041573

Predicting Potential SARS-COV-2 Drugs—In Depth Drug Database Screening Using Deep Neural Network Framework SSnet, Classical Virtual Screening and Docking
Cited by: 23
Author(s): Nischal Karki, Niraj Verma, Francesco Trozzi, Peng Tao, Elfi Kraka, Brian D. Zoltowski
Software Mentions: 2
Published: almost 4 years ago

10.3390/metabo10060237

QSRR Automator: A Tool for Automating Retention Time Prediction in Lipidomics and Metabolomics
Cited by: 27
Author(s): Bradley C. Naylor, J. Leon Catrow, J. Alan Maschek, James E. Cox
Software Mentions: 2
Published: over 4 years ago

10.1039/c9sc03414e

DEEPScreen: high performance drug–target interaction prediction with convolutional neural networks using 2-D structural compound representations
Cited by: 119
Author(s): Ahmet Süreyya Rifaioglu, Esra Nalbat, Volkan Atalay, Maria Jesus Martin, Rengül Cetin-Atalay, Tunca Doğan
Software Mentions: 1
Published: almost 5 years ago

10.1371/journal.pone.0254429

Coupling proteomics and metabolomics for the unsupervised identification of protein–metabolite interactions in Chaetomium thermophilum
Cited by: 3
Author(s): Yuanyue Li, Michael Kuhn, Joanna Zukowska-Kasprzyk, Marco L. Hennrich, Panagiotis L. Kastritis, Francis J. O’Reilly, Prasad Phapale, Martin Beck, Anne‐Claude Gavin, Peer Bork
Software Mentions: 1
Published: over 3 years ago

10.3390/ijms22147714

Support Vector Machine as a Supervised Learning for the Prioritization of Novel Potential SARS-CoV-2 Main Protease Inhibitors
Cited by: 8
Author(s): Nedra Mekni, Claudia Coronnello, Thomas Langer, Maria de Lurdes Pereira Rosa, Ugo Perricone
Software Mentions: 1
Published: over 3 years ago

10.3390/molecules26185451

Azocalix[4]arene-Rhodamine Supramolecular Hypoxia-Sensitive Systems: A Search for the Best Calixarene Hosts and Rhodamine Guests
Cited by: 9
Author(s): Diana A. Mironova, Vladimir Burilov, Farida Galieva, Mohamed Khalifa, Sofia Kleshnina, Alsu Gazalieva, Ramil Nugmanov, S. E. Solovieva, И. С. Антипин
Software Mentions: 1
Published: about 3 years ago

10.3390/ijms22084023

A Cascade Graph Convolutional Network for Predicting Protein–Ligand Binding Affinity
Cited by: 11
Author(s): Hui-Min Shen, Zhang You-zhi, Chun-Hou Zheng, Bing Wang, Youzhi Zhang
Software Mentions: 1
Published: over 3 years ago

10.1038/s41392-021-00568-6

An integrative drug repositioning framework discovered a potential therapeutic agent targeting COVID-19
Cited by: 77
Author(s): Yiyue Ge, Tingzhong Tian, Suling Huang, Fangping Wan, Jingxin Li, Shuya Li, Xiaoting Wang, Hui Yang, Lixiang Hong, Nian Wu, Enming Yuan, Ying Luo, Lili Cheng, Chengliang Hu, Yipin Lei, Hantao Shu, Xiaolong Feng, Ziyuan Jiang, Yunfu Wu, Ying Cheng, Xiling Guo, Lunbiao Cui, Xiao Liang, Li Zeng, Chunhao Yang, Ze‐Hong Miao, Ligong Chen, Haitao Li, Hainian Zeng, Dan Zhao, Fengcai Zhu, Xiaoxia Shen, Jianyang Zeng
Software Mentions: 1
Published: over 3 years ago

10.1126/sciadv.aax1950

Molecular docking with Gaussian Boson Sampling
Cited by: 79
Author(s): Leonardo Banchi, Mark Fingerhuth, Tomáš Babej, Christopher Ing, Juan Miguel Arrazola
Software Mentions: 1
Published: over 4 years ago

Ecosyste.ms: Papers

Projects: pypi: rdkit

Papers Mentioning rdkit 27