标题
Molecular representations in AI-driven drug discovery: a review and practical guide
作者
关键词
-
出版物
Journal of Cheminformatics
Volume 12, Issue 1, Pages -
出版商
Springer Science and Business Media LLC
发表日期
2020-09-17
DOI
10.1186/s13321-020-00460-5
参考文献
相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。- Improved protein structure prediction using potentials from deep learning
- (2020) Andrew W. Senior et al. NATURE
- Machine learning prediction of oncology drug targets based on protein and network properties
- (2020) Zoltán Dezső et al. BMC BIOINFORMATICS
- A retrosynthetic analysis algorithm implementation
- (2019) Ian A. Watson et al. Journal of Cheminformatics
- Molecular Structure Extraction from Documents Using Deep Learning
- (2019) Joshua Staker et al. Journal of Chemical Information and Modeling
- CGRtools: Python Library for Molecule, Reaction, and Condensed Graph of Reaction Processing
- (2019) Ramil I. Nugmanov et al. Journal of Chemical Information and Modeling
- Deep Learning in Chemistry
- (2019) Adam C. Mater et al. Journal of Chemical Information and Modeling
- RDChiral: An RDKit Wrapper for Handling Stereochemistry in Retrosynthetic Template Extraction and Application
- (2019) Connor W. Coley et al. Journal of Chemical Information and Modeling
- Analyzing Learned Molecular Representations for Property Prediction
- (2019) Kevin Yang et al. Journal of Chemical Information and Modeling
- Development and Application of a Data-Driven Reaction Classification Model: Comparison of an Electronic Lab Notebook and Medicinal Chemistry Literature
- (2019) Gian Marco Ghiandoni et al. Journal of Chemical Information and Modeling
- BigSMILES: A Structurally-Based Line Notation for Describing Macromolecules
- (2019) Tzyy-Shyang Lin et al. ACS Central Science
- Autonomous discovery in the chemical sciences part I: Progress
- (2019) Klavs F. Jensen et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- BIOPEP-UWM Database of Bioactive Peptides: Current Opportunities
- (2019) Minkiewicz et al. INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
- Artificial intelligence and big data facilitated targeted drug discovery
- (2019) Benquan Liu et al. JOURNAL OF INVESTIGATIVE MEDICINE
- New Features of Carbohydrate Structure Database Notation (CSDB Linear), As Compared to Other Carbohydrate Notations
- (2019) Philip V. Toukach et al. Journal of Chemical Information and Modeling
- ChemScanner: extraction and re-use(ability) of chemical information from common scientific documents containing ChemDraw files
- (2019) An Nguyen et al. Journal of Cheminformatics
- Mercury 4.0: from visualization to analysis, design and prediction
- (2019) Clare F. Macrae et al. JOURNAL OF APPLIED CRYSTALLOGRAPHY
- REStLESS: automated translation of glycan sequences from residue-based notation to SMILES and atomic coordinates
- (2018) Ivan Yu Chernyshov et al. BIOINFORMATICS
- The rise of deep learning in drug discovery
- (2018) Hongming Chen et al. DRUG DISCOVERY TODAY
- International chemical identifier for reactions (RInChI)
- (2018) Guenter Grethe et al. Journal of Cheminformatics
- Using SMILES strings for the description of chemical connectivity in the Crystallography Open Database
- (2018) Miguel Quirós et al. Journal of Cheminformatics
- Planning chemical syntheses with deep neural networks and symbolic AI
- (2018) Marwin H. S. Segler et al. NATURE
- Inverse molecular design using machine learning: Generative models for matter engineering
- (2018) Benjamin Sanchez-Lengeling et al. SCIENCE
- Multi-objective de novo drug design with conditional graph generative model
- (2018) Yibo Li et al. Journal of Cheminformatics
- GlycanFormatConverter: a conversion tool for translating the complexities of glycans
- (2018) Shinichiro Tsuchiya et al. BIOINFORMATICS
- GlyTouCan: an accessible glycan structure repository
- (2017) Michael Tiemeyer et al. GLYCOBIOLOGY
- WURCS 2.0 Update To Encapsulate Ambiguous Carbohydrate Structures
- (2017) Masaaki Matsubara et al. Journal of Chemical Information and Modeling
- HELM Software for Biopolymers
- (2017) Jeff Milton et al. Journal of Chemical Information and Modeling
- Convolutional Embedding of Attributed Molecular Graphs for Physical Property Prediction
- (2017) Connor W. Coley et al. Journal of Chemical Information and Modeling
- Polymers as drugs-Advances in therapeutic applications of polymer binding agents
- (2017) Eric F. Connor et al. JOURNAL OF POLYMER SCIENCE PART A-POLYMER CHEMISTRY
- A possible extension to the RInChI as a means of providing machine readable process data
- (2017) Philipp-Maximilian Jacob et al. Journal of Cheminformatics
- A novel descriptor based on atom-pair properties
- (2017) Masataka Kuroda Journal of Cheminformatics
- The cornucopia of meaningful leads: Applying deep adversarial autoencoders for new molecule development in oncology
- (2016) Artur Kadurin et al. Oncotarget
- MOWGLI: prediction of protein–MannOse interacting residues With ensemble classifiers usinG evoLutionary Information
- (2015) Priyadarshini P. Pai et al. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
- Get Your Atoms in Order—An Open-Source Implementation of a Novel and Robust Molecular Canonicalization Algorithm
- (2015) Nadine Schneider et al. Journal of Chemical Information and Modeling
- Development of a Novel Fingerprint for Chemical Reactions and Its Application to Large-Scale Reaction Classification and Similarity
- (2015) Nadine Schneider et al. Journal of Chemical Information and Modeling
- Many InChIs and quite some feat
- (2015) Wendy A. Warr JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- Molecular fingerprint similarity search in virtual screening
- (2015) Adrià Cereto-Massagué et al. METHODS
- Route Design in the 21st Century: The ICSYNTH Software Tool as an Idea Generator for Synthesis Prediction
- (2015) Anders Bøgevig et al. ORGANIC PROCESS RESEARCH & DEVELOPMENT
- InChI, the IUPAC International Chemical Identifier
- (2015) Stephen R Heller et al. Journal of Cheminformatics
- Markov Logic Networks for Optical Chemical Structure Recognition
- (2014) Paolo Frasconi et al. Journal of Chemical Information and Modeling
- WURCS: The Web3 Unique Representation of Carbohydrate Structures
- (2014) Kenichi Tanaka et al. Journal of Chemical Information and Modeling
- A Short Review of Chemical Reaction Database Systems, Computer-Aided Synthesis Design, Reaction Prediction and Synthetic Feasibility
- (2014) Wendy A. Warr Molecular Informatics
- Algorithm for Reaction Classification
- (2013) Hans Kraut et al. Journal of Chemical Information and Modeling
- InChI in the wild: an assessment of InChIKey searching in Google
- (2013) Christopher Southan Journal of Cheminformatics
- International chemical identifier for reactions (RInChI)
- (2013) Guenter Grethe et al. Journal of Cheminformatics
- Automatic reaction mapping and reaction center detection
- (2013) William Lingran Chen et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- HELM: A Hierarchical Notation Language for Complex Biomolecule Structure Representation
- (2012) Tianhong Zhang et al. Journal of Chemical Information and Modeling
- ToxAlerts: A Web Server of Structural Alerts for Toxic Chemicals and Compounds with Potential Adverse Reactions
- (2012) Iurii Sushko et al. Journal of Chemical Information and Modeling
- InChIKey collision resistance: an experimental testing
- (2012) Igor Pletnev et al. Journal of Cheminformatics
- Towards a Universal SMILES representation - A standard method to generate canonical SMILES based on the InChI
- (2012) Noel M O’Boyle Journal of Cheminformatics
- Avogadro: an advanced semantic chemical editor, visualization, and analysis platform
- (2012) Marcus D Hanwell et al. Journal of Cheminformatics
- VESTA 3for three-dimensional visualization of crystal, volumetric and morphology data
- (2011) Koichi Momma et al. JOURNAL OF APPLIED CRYSTALLOGRAPHY
- Self-Contained Sequence Representation: Bridging the Gap between Bioinformatics and Cheminformatics
- (2011) William L. Chen et al. Journal of Chemical Information and Modeling
- Text Mining for Drugs and Chemical Compounds: Methods, Tools and Applications
- (2011) Miguel Vazquez et al. Molecular Informatics
- Chemoinformatics as a Theoretical Chemistry Discipline
- (2011) Alexandre Varnek et al. Molecular Informatics
- Scaffold-hopping from aminoglycosides to small synthetic inhibitors of bacterial protein biosynthesis using a pseudoreceptor model
- (2011) Dorota A. Urbanek et al. MedChemComm
- Representation of chemical structures
- (2011) Wendy A. Warr Wiley Interdisciplinary Reviews-Computational Molecular Science
- Maximum common subgraph isomorphism algorithms and their applications in molecular science: a review
- (2011) Hans-Christian Ehrlich et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Extended-Connectivity Fingerprints
- (2010) David Rogers et al. Journal of Chemical Information and Modeling
- New Substructure Filters for Removal of Pan Assay Interference Compounds (PAINS) from Screening Libraries and for Their Exclusion in Bioassays
- (2010) Jonathan B. Baell et al. JOURNAL OF MEDICINAL CHEMISTRY
- Drawing the PDB: Protein−Ligand Complexes in Two Dimensions
- (2010) Katrin Stierand et al. ACS Medicinal Chemistry Letters
- Molecular structure input on the web
- (2010) Peter Ertl Journal of Cheminformatics
- Knowledge-Based Approach tode NovoDesign Using Reaction Vectors
- (2009) Hina Patel et al. Journal of Chemical Information and Modeling
- Prediction of protein-glucose binding sites using support vector machines
- (2009) Houssam Nassif et al. PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS
- GlycoCT—a unifying sequence format for carbohydrates
- (2008) S. Herget et al. CARBOHYDRATE RESEARCH
- Building a BioChemformatics Database
- (2008) Jan H. Jensen et al. Journal of Chemical Information and Modeling
- Graphical representation standards for chemical structure diagrams (IUPAC Recommendations 2008)
- (2008) Jonathan Brecher PURE AND APPLIED CHEMISTRY
Add your recorded webinar
Do you already have a recorded webinar? Grow your audience and get more views by easily listing your recording on Peeref.
Upload NowBecome a Peeref-certified reviewer
The Peeref Institute provides free reviewer training that teaches the core competencies of the academic peer review process.
Get Started