Papers citing Machine Learning in Computer-Aided Synthesis Planning
[Alkaline calcium hydroxide containing pulp capping material].
PubMed · 1989
M M Becker, Franz F. Eifinger, Ulrike B. Fritz
Read original paper ↗ ·Computational chemistry strategies in natural product synthesis
Chemical Society Reviews · 2018
Masha Elkin, Timothy R. Newhouse
Read original paper ↗ ·Virtual Chemical Libraries
Journal of Medicinal Chemistry · 2018
W. Patrick Walters
Read original paper ↗ ·An Autonomous Self-Optimizing Flow Reactor for the Synthesis of Natural Product Carpanone
The Journal of Organic Chemistry · 2018
Daniel Cortés‐Borda, Eric Wimmer, Boris Gouilleux, Elvina Barré, Nicolas Oger, Lubna Goulamaly, Louis Péault, Benoît Charrier, Charlotte Truchet, Patrick Giraudeau, Mireia Rodriguez‐Zubiri, Erwan Le Grognec, François‐Xavier Felpin
Read original paper ↗ ·Across‐the‐World Automated Optimization and Continuous‐Flow Synthesis of Pharmaceutical Agents Operating Through a Cloud‐Based Server
Angewandte Chemie International Edition · 2018
Daniel E. Fitzpatrick, Timothé Maujean, Amanda C. Evans, Steven V. Ley
Read original paper ↗ ·Across‐the‐World Automated Optimization and Continuous‐Flow Synthesis of Pharmaceutical Agents Operating Through a Cloud‐Based Server
Angewandte Chemie · 2018
Daniel E. Fitzpatrick, Timothé Maujean, Amanda C. Evans, Steven V. Ley
Read original paper ↗ ·Using Machine Learning To Predict Suitable Conditions for Organic Reactions
ACS Central Science · 2018
Hanyu Gao, Thomas J. Struble, Connor W. Coley, Yuran Wang, William H. Green, Klavs F. Jensen
Read original paper ↗ ·A graph-convolutional neural network model for the prediction of chemical reactivity
Chemical Science · 2018
Connor W. Coley, Wengong Jin, Luke Rogers, Timothy F. Jamison, Tommi Jaakkola, William H. Green, Regina Barzilay, Klavs F. Jensen
Read original paper ↗ ·The promise of artificial intelligence in chemical engineering: Is it here, finally?
AIChE Journal · 2018
Venkat Venkatasubramanian
Read original paper ↗ ·High Throughput Strategies for the Discovery and Optimization of Catalytic Reactions
Angewandte Chemie International Edition · 2018
Eric S. Isbrandt, Ryan J. Sullivan, Stephen G. Newman
Read original paper ↗ ·Hochdurchsatzstrategien zur Entdeckung und Optimierung katalytischer Reaktionen
Angewandte Chemie · 2018
Eric S. Isbrandt, Ryan J. Sullivan, Stephen G. Newman
Read original paper ↗ ·A Transformer Model for Retrosynthesis
Lecture notes in computer science · 2019
Pavel Karpov, Guillaume Godin, Igor V. Tetko
Read original paper ↗ ·Automatic generation of reaction mechanisms
Computer-aided chemical engineering/Computer aided chemical engineering · 2019
William H. Green
Read original paper ↗ ·BINOPtimal: a web tool for optimal chiral phosphoric acid catalyst selection
Chemical Communications · 2019
Jolene P. Reid, Kristaps Ermanis, Jonathan M. Goodman
Read original paper ↗ ·Cheminformatic Analysis of Natural Product Fragments
Fortschritte der Chemie Organischer Naturstoffe/Fortschritte der Chemie organischer Naturstoffe/Progress in the chemistry of organic natural products · 2019
Daniel Reker
Read original paper ↗ ·Computational design of syntheses leading to compound libraries or isotopically labelled targets
Chemical Science · 2019
Karol Molga, Piotr Dittwald, Bartosz A. Grzybowski
Read original paper ↗ ·Data-Driven Learning Systems for Chemical Reaction Prediction: An Analysis of Recent Approaches
ACS symposium series · 2019
Philippe Schwaller, Teodoro Laino
Read original paper ↗ ·Designing promising molecules for organic solar cells via machine learning assisted virtual screening
Journal of Materials Chemistry A · 2019
Harikrishna Sahu, Feng Yang, Xiaobo Ye, Jing Ma, Wei‐Hai Fang, Haibo Ma
Read original paper ↗ ·Identifying high-performance catalytic conditions for carbon dioxide reduction to dimethoxymethane by multivariate modelling
Chemical Science · 2019
Max Siebert, G. Krennrich, Max Seibicke, Alexander F. Siegle, Oliver Trapp
Read original paper ↗ ·Making better decisions during synthetic route design: leveraging prediction to achieve greenness-by-design
Reaction Chemistry & Engineering · 2019
Jun Li, Martin D. Eastgate
Read original paper ↗ ·Selection of cost-effective yet chemically diverse pathways from the networks of computer-generated retrosynthetic plans
Chemical Science · 2019
Tomasz Badowski, Karol Molga, Bartosz A. Grzybowski
Read original paper ↗ ·Shortcuts to schistosomiasis drug discovery: The state-of-the-art
Annual reports in medicinal chemistry · 2019
José Teófilo Moreira‐Filho, Rafael Ferreira Dantas, Mário Roberto Senger, Arthur C. Silva, Dulcinéa Maria Barbosa Campos, Eugene N. Muratov, Floriano Paes Silva, Carolina Horta Andrade, Bruno Junior Neves
Read original paper ↗ ·The logic of translating chemical knowledge into machine-processable forms: a modern playground for physical-organic chemistry
Reaction Chemistry & Engineering · 2019
Karol Molga, Ewa P. Gajewska, Sara Szymkuć, Bartosz A. Grzybowski
Read original paper ↗ ·Machine Learning for Understanding Compatibility of Organic–Inorganic Hybrid Perovskites with Post-Treatment Amines
ACS Energy Letters · 2019
Yongze Yu, Xuanheng Tan, Shougui Ning, Yiying Wu
Read original paper ↗ ·Virtual Compound Libraries in Computer-Assisted Drug Discovery
Journal of Chemical Information and Modeling · 2019
Niek van Hilten, Florent Chevillard, Peter Kolb
Read original paper ↗ ·Enhancing Retrosynthetic Reaction Prediction with Deep Learning Using Multiscale Reaction Classification
Journal of Chemical Information and Modeling · 2019
Javier L. Baylon, Nicholas A. Cilfone, Jeffrey R. Gulcher, Thomas W. Chittenden
Read original paper ↗ ·Computational Ligand Descriptors for Catalyst Design
Chemical Reviews · 2019
Derek J. Durand, Natalie Fey
Read original paper ↗ ·Mind and machine in drug design
Nature Machine Intelligence · 2019
Gisbert Schneider
Read original paper ↗ ·Advances of machine learning in molecular modeling and simulation
Current Opinion in Chemical Engineering · 2019
Mojtaba Haghighatlari, Johannes Hachmann
Read original paper ↗ ·Next-Generation Experimentation with Self-Driving Laboratories
Trends in Chemistry · 2019
Florian Häse, Loı̈c M. Roch, Alán Aspuru‐Guzik
Read original paper ↗ ·Retrosynthetic design of metabolic pathways to chemicals not found in nature
Current Opinion in Systems Biology · 2019
Geng-Min Lin, Robert Warden‐Rothman, Christopher A. Voigt
Read original paper ↗ ·A Perspective on the Impact of Process Systems Engineering on Reaction Engineering
Industrial & Engineering Chemistry Research · 2019
Kaushik Sivaramakrishnan, Anjana Puliyanda, Dereje Tamiru Tefera, Ajay Ganesh, Sushmitha Thirumalaivasan, Vinay Prasad
Read original paper ↗ ·Have marine natural product drug discovery efforts been productive and how can we improve their efficiency?
Expert Opinion on Drug Discovery · 2019
Florbela Pereira
Read original paper ↗ ·Towards a scientific data framework to support scientific model development
Data Science · 2019
Gabriele Scalia, Matteo Pelucchi, Alessandro Stagni, Alberto Cuoci, Tiziano Faravelli, Barbara Pernici
Read original paper ↗ ·Overview of Recent Strategic Advances in Medicinal Chemistry
Journal of Medicinal Chemistry · 2019
Gaochan Wu, Tong Zhao, Dongwei Kang, Jian Zhang, Yuning Song, Vigneshwaran Namasivayam, Jacob Kongsted, Christophe C. Pannecouque, Erik De Clercq, Vasanthanathan Poongavanam, Xinyong Liu, Peng Zhan
Read original paper ↗ ·CGRtools: Python Library for Molecule, Reaction, and Condensed Graph of Reaction Processing
Journal of Chemical Information and Modeling · 2019
Нугманов Рамиль Ирекович, Ravil N. Mukhametgaleev, Tagir N. Akhmetshin, Timur Rustemovich Gimadiev, Valentina A. Afonina, Timur Madzhidov, Alexandre A. Varnek
Read original paper ↗ ·Mechanistically Driven Control over Cubane Oxo Cluster Catalysts
Journal of the American Chemical Society · 2019
Fangyuan Song, Karrar Al‐Ameed, Mauro Schilling, Thomas Fox, Sandra Luber, Greta Ricarda Patzke
Read original paper ↗ ·Experimental methods in chemical engineering: Micro‐reactors
The Canadian Journal of Chemical Engineering · 2019
Arturo Macchi, Patrick Plouffe, Gregory Scott Patience, Dominique M. Roberge
Read original paper ↗ ·Learning Retrosynthetic Planning through Simulated Experience
ACS Central Science · 2019
John S. Schreck, Connor W. Coley, Kyle J. M. Bishop
Read original paper ↗ ·The digitization of organic synthesis
Nature · 2019
Ian W. Davies
Read original paper ↗ ·Deep Learning in Chemistry
Journal of Chemical Information and Modeling · 2019
Adam C. Mater, Michelle L. Coote
Read original paper ↗ ·RDChiral: An RDKit Wrapper for Handling Stereochemistry in Retrosynthetic Template Extraction and Application
Journal of Chemical Information and Modeling · 2019
Connor W. Coley, William H. Green, Klavs F. Jensen
Read original paper ↗ ·Decomposing Retrosynthesis into Reactive Center Prediction and Molecule Generation
bioRxiv (Cold Spring Harbor Laboratory) · 2019
Xianggen Liu, Pengyong Li, Sen Song
Read original paper ↗ ·Energy refinement and analysis of structures in the QM9 database via a highly accurate quantum chemical method
Scientific Data · 2019
Hyungjun Kim, Ji Young Park, Sunghwan Choi
Read original paper ↗ ·Predicting Retrosynthetic Reaction using Self-Corrected Transformer Neural Networks
ChemRxiv · 2019
Shuangjia Zheng, Jiahua Rao, Zhongyue Zhang, Jun Xu, Yuedong Yang
Read original paper ↗ ·Statistical Analysis and Discovery of Heterogeneous Catalysts Based on Machine Learning from Diverse Published Data
ChemCatChem · 2019
Keisuke Suzuki, Takashi Toyao, Zen Maeno, Satoru Takakusagi, Ken‐ichi Shimizu, Ichigaku Takigawa
Read original paper ↗ ·Concepts of Artificial Intelligence for Computer-Assisted Drug Discovery
Chemical Reviews · 2019
Xin Yu Yang, Yifei Wang, Ryan Byrne, Gisbert Schneider, Shengyong Yang
Read original paper ↗ ·Advancing Drug Discovery via Artificial Intelligence
Trends in Pharmacological Sciences · 2019
H. C. Stephen Chan, Hanbin Shan, Thamani Dahoun, Horst Vogel, Shuguang Yuan
Read original paper ↗ ·Deep learning in drug discovery: opportunities, challenges and future prospects
Drug Discovery Today · 2019
Antonio Lavecchia
Read original paper ↗ ·Enhanced Deep‐Learning Prediction of Molecular Properties via Augmentation of Bond Topology
ChemMedChem · 2019
Hyeoncheol Cho, Insung S. Choi
Read original paper ↗ ·