Citation Impact
Citing Papers
De novo design of self-assembling helical protein filaments
2018 StandoutScienceNobel
Unified Synthesis of Polycyclic Alkaloids by Complementary Carbonyl Activation**
2021 StandoutNobel
From Complex Natural Products to Simple Synthetic Mimetics by Computational De Novo Design
2016
Modeling the expansion of virtual screening libraries
2023
Expansive discovery of chemically diverse structured macrocyclic oligoamides
2024 StandoutScienceNobel
A review of uncertainty quantification in deep learning: Techniques, applications and challenges
2021 Standout
The advantages of the Matthews correlation coefficient (MCC) over F1 score and accuracy in binary classification evaluation
2020 Standout
The role of artificial intelligence in healthcare: a structured literature review
2021 Standout
Engineering precision nanoparticles for drug delivery
2020 Standout
Beware of docking!
2014
Combining On‐Chip Synthesis of a Focused Combinatorial Library with Computational Target Prediction Reveals Imidazopyridine GPCR Ligands
2013
Deep Learning in Drug Discovery
2015
Frequent hitters: nuisance artifacts in high-throughput screening
2020
In Silico Target Prediction for Small Molecules
2018
Tools for in silico target fishing
2014
Natural product inspired compound collections: evolutionary principle, chemical synthesis, phenotypic screening, and target identification
2017
Trends in GPCR drug discovery: new agents, targets and indications
2017 Standout
Automating drug discovery
2017
Machine learning for molecular and materials science
2018 StandoutNature
Nano based drug delivery systems: recent developments and future prospects
2018 Standout
Accessing New Chemical Entities through Microfluidic Systems
2014
High-performance medicine: the convergence of human and artificial intelligence
2018 Standout
Computational polypharmacology comes of age
2015
Natural product-based nanoformulations for cancer therapy: Opportunities and challenges
2019 Standout
Artificial intelligence in drug development: present status and future prospects
2018 Standout
The clinical impact of glycobiology: targeting selectins, Siglecs and mammalian glycans
2021 StandoutNobel
Computational design of ligand-binding proteins
2016
Continuous‐Flow Technology—A Tool for the Safe Manufacturing of Active Pharmaceutical Ingredients
2015 Standout
In silico methods to address polypharmacology: current status, applications and future perspectives
2015
NPASS: natural product activity and species source database for natural product research, discovery and tool development
2017
Cisplatin: The first metal based anticancer drug
2019 Standout
Applications of machine learning in drug discovery and development
2019 Standout
SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules
2017 Standout
Polymeric micelles in drug delivery: An insight of the techniques for their characterization and assessment in biorelevant conditions
2021 Standout
Rethinking drug design in the artificial intelligence era
2019
Predicting drug metabolism: experiment and/or computation?
2015
Bayesian reaction optimization as a tool for chemical synthesis
2021 Nature
Molecular de-novo design through deep reinforcement learning
2017
Protein Engineering for Improving and Diversifying Natural Product Biosynthesis
2020
Artificial intelligence and business models in the sustainable development goals perspective: A systematic literature review
2020 Standout
A publicly available crystallisation data set and its application in machine learning
2017
Concepts of Artificial Intelligence for Computer-Assisted Drug Discovery
2019
Artificial intelligence in drug discovery and development
2020 Standout
Unintended specificity of an engineered ligand-binding protein facilitated by unpredicted plasticity of the protein fold
2018 StandoutNobel
Fluorine and Fluorinated Motifs in the Design and Application of Bioisosteres for Drug Design
2018 Standout
Automated De Novo Drug Design: Are We Nearly There Yet?
2019
De Novo Design of Bioactive Small Molecules by Artificial Intelligence
2018
A Survey of the Role of Noncovalent Sulfur Interactions in Drug Design
2015
Machine intelligence decrypts β-lapachone as an allosteric 5-lipoxygenase inhibitor
2018
The Development of Target-Specific Machine Learning Models as Scoring Functions for Docking-Based Target Prediction
2019
Deep Learning for Health Informatics
2016 Standout
The Hitchhiker’s Guide to Flow Chemistry
2017 Standout
Natural Products as Sources of New Drugs over the Nearly Four Decades from 01/1981 to 09/2019
2020 Standout
Molecular Docking and Structure-Based Drug Design Strategies
2015 Standout
Bayesian semi-supervised learning for uncertainty-calibrated prediction of molecular properties and active learning
2019
Structure prediction of boron-doped graphene by machine learning
2018
The Origin of Chalcogen-Bonding Interactions
2017 Standout
Artificial Intelligence in Drug Discovery
2018
SwissTargetPrediction: updated data and new features for efficient prediction of protein targets of small molecules
2019 Standout
Molecular Docking: Shifting Paradigms in Drug Discovery
2019 Standout
A Review on Representative Swarm Intelligence Algorithms for Solving Optimization Problems: Applications and Trends
2021 Standout
Recent advances and applications of machine learning in solid-state materials science
2019 Standout
PubChem 2023 update
2022 Standout
Digital Reticular Chemistry
2020 StandoutNobel
ChatGPT Research Group for Optimizing the Crystallinity of MOFs and COFs
2023 StandoutNobel
Automated De Novo Drug Design: Are We Nearly There Yet?
2019
MOF–Thermogel Composites for Differentiated and Sustained Dual Drug Delivery
2023 StandoutNobel
Synthetic organic chemistry driven by artificial intelligence
2019
Molecular Docking: Challenges, Advances and its Use in Drug Discovery Perspective
2018 Standout
A Survey of Deep Active Learning
2021 Standout
Classifiers and their Metrics Quantified
2018
Computer-inspired quantum experiments
2020 StandoutNobel
Discovery of Presaccharothriolide X, a Retro-Michael Reaction Product of Saccharothriolide B, from the Rare Actinomycete Saccharothrix sp. A1506
2018
Hit Dexter: A Machine‐Learning Model for the Prediction of Frequent Hitters
2017
ADMETlab 2.0: an integrated online platform for accurate and comprehensive predictions of ADMET properties
2021 Standout
Polypharmacology: Challenges and Opportunities in Drug Discovery
2014
Computational Multitarget Drug Design
2017
Bioactive Compound Collections: From Design to Target Identification
2018
Designing materials for electrochemical carbon dioxide recycling
2019 Standout
Unified Synthesis of Polycyclic Alkaloids by Complementary Carbonyl Activation**
2021 StandoutNobel
Dealing with frequent hitters in drug discovery: a multidisciplinary view on the issue of filtering compounds on biological screenings
2019
Characterization of the Chemical Space of Known and Readily Obtainable Natural Products
2018
Neue chemische Strukturen durch Mikrofluidiksysteme
2014
Structural Analysis and Identification of Colloidal Aggregators in Drug Discovery
2019
A Comprehensive Review on Medicinal Plants as Antimicrobial Therapeutics: Potential Avenues of Biocompatible Drug Discovery
2019 Standout
Natural Products for Drug Discovery in the 21st Century: Innovations for Novel Drug Discovery
2018
Divergent Strategy in Natural Product Total Synthesis
2018
What has de novo protein design taught us about protein folding and biophysics?
2019 StandoutNobel
Confinement-Controlled, Either syn- or anti-Selective Catalytic Asymmetric Mukaiyama Aldolizations of Propionaldehyde Enolsilanes
2021 StandoutNobel
A Phase I Study of the Anti-Idiotype Vaccine Racotumomab in Neuroblastoma and Other Pediatric Refractory Malignancies
2015
Less is more: Sampling chemical space with active learning
2018
How to explore chemical space using algorithms and automation
2019
Surrogate-assisted particle swarm optimization algorithm with Pareto active learning for expensive multi-objective optimization
2019
Works of Daniel Reker being referenced
Vaccination with anti-idiotype antibody ganglidiomab mediates a GD2-specific anti-neuroblastoma immune response
2013
Multidimensional De Novo Design Reveals 5‐HT2B Receptor‐Selective Ligands
2014
Coping with Polypharmacology by Computational Medicinal Chemistry
2014
Deorphaning Pyrrolopyrazines as Potent Multi‐Target Antimalarial Agents
2014
Chemically Advanced Template Search (CATS) for Scaffold‐Hopping and Prospective Target Prediction for ‘Orphan’ Molecules
2013
De Novo Fragment Design for Drug Discovery and Chemical Biology
2015
Revealing the Macromolecular Targets of Fragment‐Like Natural Products
2015
Counting on natural products for drug design
2016
Active-learning strategies in computer-assisted drug discovery
2014
Fragment‐Based De Novo Design Reveals a Small‐Molecule Inhibitor of Helicobacter Pylori HtrA
2015
Selection of Informative Examples in Chemogenomic Datasets
2018
Computational advances in combating colloidal aggregation in drug discovery
2019
Revealing the macromolecular targets of complex natural products
2014
Chemography of Natural Product Space
2015
Identifying the macromolecular targets of de novo-designed chemical entities through self-organizing map consensus
2014
Adaptive Optimization of Chemical Reactions with Minimal Experimental Information
2020
Active Learning for Computational Chemogenomics
2017
Spotting and designing promiscuous ligands for drug discovery
2015
Deorphaning the Macromolecular Targets of the Natural Anticancer Compound Doliculide
2016
Multi-objective active machine learning rapidly improves structure–activity models and reveals new protein–protein interaction inhibitors
2016
De novo design and optimization of Aurora A kinase inhibitors
2013
Revealing the Macromolecular Targets of Fragment‐Like Natural Products
2015
De‐novo‐Fragmententwurf für die Wirkstoffforschung und chemische Biologie
2015
Fragment‐Based De Novo Design Reveals a Small‐Molecule Inhibitor of Helicobacter Pylori HtrA
2015