posted by organizer: PeerJ || 2619 views || tracked by 6 users: [display]

AI-driven chemistry for drug design 2022 : AI-driven chemistry for drug design


When N/A
Where N/A
Submission Deadline Jan 14, 2022
Categories    artificial intelligence   machine learning   pharmacology   chemistry

Call For Papers

Artificial intelligence/machine learning methods are among the most exciting research topics in drug design chemistry. This is a rapidly evolving area of research, and in a very short period of time such methods have made a great impact in multiple fields of physical chemistry, ranging from quantitative predictions of physical properties, quantum chemistry, and sampling of chemical space.
In this special issue, we seek submissions that describe novel research in applications of AI to drug discovery physical chemistry. Potential topics include, but are not limited to virtual screening and docking, structure activity relationships, quantum chemistry, molecular dynamics simulations, generative molecular models, predicting reactivity and synthetic routes, pharmacokinetics, toxicology, pharmaceutical chemistry, theoretical chemistry and computational/mathematical foundations, software tools and web servers, hardware acceleration and scaling, protein engineering, and conformational sampling.

Submissions should aim to address wider issues within drug design chemistry and be written in a way that is accessible to non-specialists.


Ho Leung Ng (Associate Professor, Kansas State University) and Duc Nguyen (Assistant Professor, University of Kentucky)


Virtual Screening And Docking
Quantum Chemistry Calculations
Molecular Dynamics Simulations
Generative Models For Molecules
Predicting Reactivity And Synthetic Routes
Physical Mechanisms For Pharmacokinetics/Drug Metabolism
Toxicology And Safety
Pharmaceutical Chemistry And Drug Formulation
Theoretical Studies Of Machine Learning Relevant To Drug Chemistry
Software Tools And Web Servers
Hardware Acceleration And Scaling In Computational Drug Design
Protein Engineering
Conformational Sampling
Free Energy Calculations
Modeling Solvation

Related Resources

EvoCompAISecurity&Privacy 2022   Evolutionary Computing for AI-Driven Security and Privacy: Advancing the state-of-the-art applications
FAIML 2023   2023 International Conference on Frontiers of Artificial Intelligence and Machine Learning (FAIML 2023)
DAMI 2023   Data-driven approaches to Medical Imaging
MLDM 2023   18th International Conference on Machine Learning and Data Mining
IJCNN 2023   International Joint Conference on Neural Networks
Devfest Mons 2022   DEVFEST Mons 2022
CFMAI 2022   2022 4th International Conference on Frontiers of Mathematics and Artificial Intelligence (CFMAI 2022)
MODELS 2022   MODELS 2022 : ACM/IEEE 25th International Conference on Model Driven Engineering Languages and Systems
AI-DH 2022   MDPI Big Data and Cognitive Computing - Special Issue on Artificial Intelligence in Digital Humanities
CVPR 2023   The IEEE/CVF Conference on Computer Vision and Pattern Recognition