Papers citing Artificial intelligence and automation in computer aided synthesis planning
Artificial intelligence-powered microfluidics for nanomedicine and materials synthesis
Nanoscale · 2021
Linbo Liu, Mingcheng Bi, Yunhua Wang, Junfeng Liu, Xiwen Jiang, Zhongbin Xu, Xingcai Zhang
Read original paper ↗ ·Inferring experimental procedures from text-based representations of chemical reactions
Nature Communications · 2021
Alain C. Vaucher, Philippe Schwaller, Joppe Geluykens, Vishnu H Nair, Anna Iuliano, Teodoro Laino
Read original paper ↗ ·National Institutes of Health (NIH) Workshop on Reaction Informatics
ChemRxiv · 2021
Wendy A. Warr
Read original paper ↗ ·Innovative computationally designed-spectrofluorimetric method for determination of modafinil in tablets and human plasma
Talanta · 2021
Noha M. Hosny, Mohamed I. Gadallah, Rosa M. Gomila, Wesam S. Qayed
Read original paper ↗ ·Is Organic Chemistry Really Growing Exponentially?
Angewandte Chemie International Edition · 2021
Sara Szymkuć, Tomasz Badowski, Bartosz A. Grzybowski
Read original paper ↗ ·Is Organic Chemistry Really Growing Exponentially?
Angewandte Chemie · 2021
Sara Szymkuć, Tomasz Badowski, Bartosz A. Grzybowski
Read original paper ↗ ·Machine learning based interpretation of microkinetic data: a Fischer–Tropsch synthesis case study
Reaction Chemistry & Engineering · 2021
Anoop Chakkingal, Pieter Janssens, Jeroen Poissonnier, Alan J. Barrios, Mirella Virginie, Andreï Y. Khodakov, Joris W. Thybaut
Read original paper ↗ ·Computational mechanistic study in organometallic catalysis: Why prediction is still a challenge
Wiley Interdisciplinary Reviews Computational Molecular Science · 2021
Natalie Fey, Jason M. Lynam
Read original paper ↗ ·Enhancing preclinical drug discovery with artificial intelligence
Drug Discovery Today · 2021
Ramachandran Vijayan, Jan O. Kihlberg, Jason B. Cross, Vasanthanathan Poongavanam
Read original paper ↗ ·The roles of computer-aided drug synthesis in drug development
Green Synthesis and Catalysis · 2021
Pengfei Jia, Junping Pei, Guan Wang, Xiaoli Pan, Yumeng Zhu, Yong Wu, Liang Ouyang
Read original paper ↗ ·Introduction to the themed collection on digitalization in reaction engineering
Reaction Chemistry & Engineering · 2022
Federico Galvanin, Ryan L. Hartman, Amol A. Kulkarni, María José Nieves‐Remacha
Read original paper ↗ ·Machine learning for design principles for single atom catalysts towards electrochemical reactions
Journal of Materials Chemistry A · 2022
Mohsen Tamtaji, Hanyu Gao, Md Delowar Hossain, Patrick Ryan Galligan, Hoilun Wong, Zhenjing Liu, Hongwei Liu, Yuting Cai, William A. Goddard, Zhengtang Luo
Read original paper ↗ ·From Platform to Knowledge Graph: Evolution of Laboratory Automation
JACS Au · 2022
Jiaru Bai, Liwei Cao, Sebastian Mosbach, Jethro Akroyd, Alexei A. Lapkin, Markus Kraft
Read original paper ↗ ·ARTIFICIAL INTELLIGENCE IN PHARMACY DRUG DESIGN
Asian Journal of Pharmaceutical and Clinical Research · 2022
Nisha Kalayil, Shona S. D'Souza, Showkhiya Khan, PALLAVI PAUL
Read original paper ↗ ·Artificial Intelligence and Machine Learning for Lead-to-Candidate Decision-Making and Beyond
The Annual Review of Pharmacology and Toxicology · 2022
Douglas McNair
Read original paper ↗ ·Bayesian Optimization of Computer-Proposed Multistep Synthetic Routes on an Automated Robotic Flow Platform
ACS Central Science · 2022
Anirudh M. K. Nambiar, Christopher P. Breen, Travis Hart, Timothy Kulesza, Timothy F. Jamison, Klavs F. Jensen
Read original paper ↗ ·Using Active Learning to Develop Machine Learning Models for Reaction Yield Prediction
Molecular Informatics · 2022
Simon Johansson, Hampus Gummesson Svensson, Esben Jannik Bjerrum, Alexander Schliep, Morteza Haghir Chehreghani, Christian Tyrchan, Ola Engkvist
Read original paper ↗ ·Synthesis-Aware Generation of Structural Analogues
Journal of Chemical Information and Modeling · 2022
Uschi Dolfus, Hans Briem, Matthias Rarey
Read original paper ↗ ·Machine Learning‐Assisted Microfluidic Synthesis of Perovskite Quantum Dots
Advanced Photonics Research · 2022
Gaoyu Chen, Xia Zhu, Chenyu Xing, Yongkai Wang, Xiangxing Xu, Jianchun Bao, Jinghan Huang, Yurong Zhao, Xuan Wang, Xuan Wang, Xiuqing Zhou, Xiuli Du, Xun Wang, Xun Wang
Read original paper ↗ ·Multistep retrosynthesis combining a disconnection aware triple transformer loop with a route penalty score guided tree search
ChemRxiv · 2022
David Kreutter, Jean‐Louis Reymond
Read original paper ↗ ·Toward autonomous laboratories: Convergence of artificial intelligence and experimental automation
Progress in Materials Science · 2022
Yunchao Xie, Kianoosh Sattari, Chi Zhang, Jian Lin
Read original paper ↗ ·Boosting autonomous process design and intensification with formalized domain knowledge
Computers & Chemical Engineering · 2022
J. Raphael Seidenberg, Ahmad A. Khan, Alexei A. Lapkin
Read original paper ↗ ·ACCELERATING DRUG DISCOVERY BY HIGH-THROUGHPUT EXPERIMENTATION
Medicinal chemistry reviews · 2022
Jose R. Montero Bastidas, Abdellatif El Marrouni, Maria Irina Chiriac, Thomas J. Struble, Dipannita Kalyani
Read original paper ↗ ·A field guide to flow chemistry for synthetic organic chemists
Chemical Science · 2023
Luca Capaldo, Zhenghui Wen, Timothy Noël
Read original paper ↗ ·Artificial Intelligence in Drug Discovery and Development
Springer eBooks · 2023
Kit‐Kay Mak, Yi-Hang Wong, Mallikarjuna Rao Pichika
Read original paper ↗ ·Multistep retrosynthesis combining a disconnection aware triple transformer loop with a route penalty score guided tree search
Chemical Science · 2023
David Kreutter, Jean‐Louis Reymond
Read original paper ↗ ·Trends in modern drug discovery and development: A glance in the present millennium
Elsevier eBooks · 2023
Muhammad Akram, Chukwuebuka Egbuna, Chukwuemelie Zedech Uche, Chukwudi Jude Chikwendu, Sadia Zafar, Mithun Rudrapal, Naveed Munir, Ghulam Mohiuddin, Rumaisa Hannan, Khawaja Shafique Ahmad, Muhammad Adeel Ishfaq, Mohammad Ali Shariati, Zhanibek Yessimbekov, Walaa Fikry Elbossaty, Vanessa de Andrade Royo, Uttam Kumar Sahoo, Pérez-Jorge David, Muhammad Mahran Aslam, Ahmed A. Abd El‐Latif, Amandeep Singh, Thomas Chandy Varkey, Philip K. Varkey, Habibu Tijjani, Babatunde Oluwafemi Adetuyi, Zachary Isaac Merhavy, Kingsley Chukwuemeka Patrick-Iwuanyanwu, Ujunwa Henrietta Onodo, Chandan Shimavallu
Read original paper ↗ ·Artificial Intelligence and Machine Learning‐Based New Drug Discovery Process with Molecular Modelling
Venue not supplied by source · 2023
Isha Rani, Kavita Munjal, Rajeev Kumar Singla, Rupesh Kumar Gautam
Read original paper ↗ ·Putting Chemical Knowledge to Work in Machine Learning for Reactivity
CHIMIA International Journal for Chemistry · 2023
Kjell Jorner
Read original paper ↗ ·Artificial intelligence in molecular de novo design: Integration with experiment
Current Opinion in Structural Biology · 2023
Jon Paul Janet, Lewis Mervin, Ola Engkvist
Read original paper ↗ ·Reaction Impurity Prediction using a Data Mining Approach**
Chemistry - Methods · 2023
Adarsh Arun, Zhen Guo, Simon Sung, Alexei A. Lapkin
Read original paper ↗ ·Multistep retrosynthesis combining a disconnection aware triple transformer loop with a route penalty score guided tree search
ChemRxiv · 2023
David Kreutter, Jean‐Louis Reymond
Read original paper ↗ ·Advanced Research Directions on AI for Science, Energy, and Security: Report on Summer 2022 Workshops
Venue not supplied by source · 2023
Jonathan T. Carter, John Feddema, D.B. Kothe, Rob Neely, J Pruet, Rick L. Stevens, Prasanna Balaprakash, Pete Beckman, Ian T Foster, Kamil A. Iskra, Arvind Ramanathan, Valerie Taylor, Rajeev Thakur, D. Agarwal, Silvia N. Crivelli, Bert de Jong, Damian W. I. Rouson, Mike Sohn, Michael Wetter, Stefan M. Wild, Peer‐Timo Bremer, Michael Goldman, Ana Kupresanin, Luc Peterson, B. K. Spears, Dave Stevens, Brian Van Essen, Russell W. Bent, M.J. Grosskopf, Earl Lawrence, Galen M Shipman, Kelly Rose, Ray Grout, Nicholson Kouakpaizan, Olufemi A. Omitaomu, Slaven Peleš, Pradeep Ramuhalli, Mallikarjun Shankar, David E. Womble, Guannan Zhang, Tommie Catanach, Ron A. Oldfield, Sivasankaran Rajamanickam, Jaideep Ray, Mary Ann Leung, Charles E. Catlett, Emily M. Dietrich
Read original paper ↗ ·Computer-Aided Synthesis Planning for Biocatalysis
Elsevier eBooks · 2023
William Finnigan
Read original paper ↗ ·Unbiasing Retrosynthesis Language Models with Disconnection Prompts
ACS Central Science · 2023
Amol Thakkar, Alain C. Vaucher, Andrea Byekwaso, Philippe Schwaller, Alessandra Toniato, Teodoro Laino
Read original paper ↗ ·Artificial intelligence and cheminformatics tools: a contribution to the drug development and chemical science
Journal of Biomolecular Structure and Dynamics · 2023
Ifra Saifi, Basharat Ahmad Bhat, Syed Suhail Hamdani, Umar Yousuf Bhat, Carlos Alberto Lobato-Tapia, Mushtaq Ahmad Mir, Tanvir Ul Hasan Dar, Showkat Ahmad Ganie
Read original paper ↗ ·Synthesis of carbon dots with predictable photoluminescence by the aid of machine learning
Nano Research · 2023
Chenyu Xing, Gaoyu Chen, Xia Zhu, Jiakun An, Jianchun Bao, Xuan Wang, Xiuqing Zhou, Xiuli Du, Xiangxing Xu
Read original paper ↗ ·Research on Computer Aided Laboratory Based on Cross-Multiplier Multi-Data Flow Collaborative Algorithm
電腦學刊 · 2023
Hao Wu, Xiao Xu Hao Wu, Ninghui Guo Xiao Xu, Zinan Peng Ninghui Guo, Yujia Zhai Zinan Peng, Sijia Wu Yujia Zhai
Read original paper ↗ ·Opportunities for Machine Learning and Artificial Intelligence to Advance Synthetic Drug Substance Process Development
Organic Process Research & Development · 2023
Daniel J. Griffin, Connor W. Coley, Scott A. Frank, Joel M. Hawkins, Klavs F. Jensen
Read original paper ↗ ·In Pursuit of the Exceptional: Research Directions for Machine Learning in Chemical and Materials Science
Journal of the American Chemical Society · 2023
Joshua Schrier, Alexander J. Norquist, Tonio Buonassisi, Jakoah Brgoch
Read original paper ↗ ·Artificial Intelligence for Surface‐Enhanced Raman Spectroscopy
Small Methods · 2023
Xinyuan Bi, Lynlee L. Lin, Zhou Chen, Jian Ye
Read original paper ↗ ·Full Modification Control over Retrosynthetic Routes for Guided Optimization of Lead Structures
Journal of Chemical Information and Modeling · 2023
Uschi Dolfus, Hans Briem, Torben Gutermuth, Matthias Rarey
Read original paper ↗ ·Autonomous Synthesis and Self-optimizing Reactors
Royal Society of Chemistry eBooks · 2023
María José Nieves‐Remacha
Read original paper ↗ ·Part III: Data Intelligence and Industrial Applications
Royal Society of Chemistry eBooks · 2023
Read original paper ↗ ·Artificial Intelligence in Drug Discovery and Development
Springer eBooks · 2024
Kit‐Kay Mak, Yi-Hang Wong, Mallikarjuna Rao Pichika
Read original paper ↗ ·Chemistry in a graph: modern insights into commercial organic synthesis planning
Digital Discovery · 2024
Claudio Avila, Adam West, Anna Chiara Vicini, William Waddington, Christopher J. Brearley, James Clarke, Andrew M. Derrick
Read original paper ↗ ·Chemoenzymatic multistep retrosynthesis with transformer loops
Chemical Science · 2024
David Kreutter, Jean‐Louis Reymond
Read original paper ↗ ·Continuous flow synthesis enabling reaction discovery
Chemical Science · 2024
Antonella Ilenia Alfano, Jorge García‐Lacuna, Oliver M. Griffiths, Steven V. Ley, Marcus Baumann
Read original paper ↗ ·Experimental Assays: Chemical Properties, Biochemical and Cellular Assays,and In Vivo Evaluations
Computer-aided drug discovery and design · 2024
Mateus Sá Magalhães Serafim, Erik Vinícius de Sousa Reis, Jordana Grazziela Alves Coelho-dos-Reis, Jônatas Santos Abrahão, Anthony John O’Donoghue
Read original paper ↗ ·Multienzyme-catalyzed processes in asymmetric synthesis: state of the art and future trends
Elsevier eBooks · 2024
Eduardo Macedo de Melo, Christiane Claaßen, William Finnigan, Rodrigo O. M. A. de Souza, Dörte Rother
Read original paper ↗ ·