Citation Impact
Citing Papers
Expanded therapeutic potential in activity space of next-generation 5-nitroimidazole antimicrobials with broad structural diversity
2013 StandoutNobel
Small molecules of different origins have distinct distributions of structural complexity that correlate with protein-binding profiles
2010
Unified Synthesis of Polycyclic Alkaloids by Complementary Carbonyl Activation**
2021 StandoutNobel
The Cambridge Structural Database
2016 Standout
SIFT web server: predicting effects of amino acid substitutions on proteins
2012 Standout
Privileged Diazepine Compounds and Their Emergence as Bromodomain Inhibitors
2014
Graph mining: procedure, application to drug discovery and recent advances
2012
Modular click chemistry libraries for functional screens using a diazotizing reagent
2019 StandoutNatureNobel
Open Babel: An open chemical toolbox
2011 Standout
Role of Carbonic Anhydrases in the Progression of Renal Cell Carcinoma Subtypes: Proposal of a Unified Hypothesis
2006
SCRIPDB: a portal for easy access to syntheses, chemicals and reactions in patents
2011
Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning
2012 Standout
Diversity-oriented synthesis; a spectrum of approaches and results
2008
Crystal structure refinement withSHELXL
2014 Standout
ChEMBL: a large-scale bioactivity database for drug discovery
2011 Standout
Automating drug discovery
2017
Integration of enabling methods for the automated flow preparation of piperazine-2-carboxamide
2014
Computational Methods in Drug Discovery
2014
Predictive compound accumulation rules yield a broad-spectrum antibiotic
2017 Nature
Lessons Learnt from Assembling Screening Libraries for Drug Discovery for Neglected Diseases
2007
Identification of Druggable Cancer Driver Genes Amplified across TCGA Datasets
2014
Recent Applications of Diversity-Oriented Synthesis Toward Novel, 3-Dimensional Fragment Collections
2018
Selection of protein conformations for structure-based polypharmacology studies
2018
Molecular fingerprint similarity search in virtual screening
2014
The Science of Antibiotic Discovery
2020 Standout
Diversity‐oriented synthesis
2008
High-performance medicine: the convergence of human and artificial intelligence
2018 Standout
Immune Checkpoint Targeting in Cancer Therapy: Toward Combination Strategies with Curative Potential
2015 StandoutNobel
A crystallographic perspective on sharing data and knowledge
2014
The graphical representation of ADME-related molecule properties for medicinal chemists
2010
Early development drug formulation on a chip: Fabrication of nanoparticles using a microfluidic spray dryer
2011
Carbonic anhydrases: novel therapeutic applications for inhibitors and activators
2008 Standout
Continuous‐Flow Technology—A Tool for the Safe Manufacturing of Active Pharmaceutical Ingredients
2015 Standout
ScafBank: a public comprehensive Scaffold database to support molecular hopping
2009
Carbonic anhydrase inhibitors: The first selective, membrane-impermeant inhibitors targeting the tumor-associated isozyme IX
2004
The ChEMBL database in 2017
2016 Standout
I-TASSER: a unified platform for automated protein structure and function prediction
2010 Standout
Paul Ehrlich's magic bullet concept: 100 years of progress
2008 Standout
The Phyre2 web portal for protein modeling, prediction and analysis
2015 Standout
SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules
2017 Standout
In silicopharmacology for drug discovery: applications to targets and beyond
2007
Advances in the Development of Shape Similarity Methods and Their Application in Drug Discovery
2018
Computer-based de novo design of drug-like molecules
2005
Multicomponent reactions for the synthesis of pyrroles
2010 Standout
SuFEx‐Based Polysulfonate Formation from Ethenesulfonyl Fluoride–Amine Adducts
2017 StandoutNobel
Monofluorination of Organic Compounds: 10 Years of Innovation
2015 Standout
Divergent Synthesis of Cyclopropane‐Containing Lead‐Like Compounds, Fragments and Building Blocks through a Cobalt Catalyzed Cyclopropanation of Phenyl Vinyl Sulfide
2017
Modulation of carbonic anhydrase activity and its applications in therapy
2004
Sulfonyl Fluorides as Alternative to Sulfonyl Chlorides in Parallel Synthesis of Aliphatic Sulfonamides
2014
Structural Diversity of Organic Chemistry. A Scaffold Analysis of the CAS Registry
2008
Cu and Cu-Based Nanoparticles: Synthesis and Applications in Catalysis
2016 Standout
Artificial intelligence in drug discovery and development
2020 Standout
Novel Approach to Structure-Based Pharmacophore Search Using Computational Geometry and Shape Matching Techniques
2008
970 Million Druglike Small Molecules for Virtual Screening in the Chemical Universe Database GDB-13
2009
pkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based Signatures
2015 Standout
Analysis of the Structural Diversity, Substitution Patterns, and Frequency of Nitrogen Heterocycles among U.S. FDA Approved Pharmaceuticals
2014 Standout
Analysis of Neighborhood Behavior in Lead Optimization and Array Design
2008
What Is High-Throughput Virtual Screening? A Perspective from Organic Materials Discovery
2015
Machine‐learning scoring functions to improve structure‐based binding affinity prediction and virtual screening
2015
Improving Compound Activity Classification via Deep Transfer and Representation Learning
2022
How Similar Are Similarity Searching Methods? A Principal Component Analysis of Molecular Descriptor Space
2009
Recent advances in the synthesis of pyrroles by multicomponent reactions
2014 Standout
Gerüstdiversitätsbasierte Synthese und ihre Anwendung bei der Sonden‐ und Wirkstoffsuche
2016
Zr-based metal–organic frameworks: design, synthesis, structure, and applications
2016 Standout
Chemical space as a source for new drugs
2010
Stereoselective Enzymatic Synthesis of Heteroatom-Substituted Cyclopropanes
2018 StandoutNobel
Palladium-Catalyzed Transformations of Alkyl C–H Bonds
2016 Standout
Are We Opening the Door to a New Era of Medicinal Chemistry or Being Collapsed to a Chemical Singularity?
2019
Indirect Similarity Based Methods for Effective Scaffold-Hopping in Chemical Compounds
2008
Extended-Connectivity Fingerprints
2010 Standout
Carbonic Anhydrase Inhibitors: The First Selective, Membrane‐Impermeant Inhibitors Targeting the Tumor‐Associated Isozyme IX.
2004
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
PubChem 2023 update
2022 Standout
Characteristics of seismic activity of the Upper Silesian Coal Basin in Poland
2006 Standout
Large-Scale Exploration of Bioisosteric Replacements on the Basis of Matched Molecular Pairs
2011
Anthropogenic reaction parameters – the missing link between chemical intuition and the available chemical space
2014
A quantitative structure activity relationship approach to probe the influence of the functionalization on the drug encapsulation of porous metal-organic frameworks
2011
The Essential Roles of Chemistry in High-Throughput Screening Triage
2014
PubChem 2019 update: improved access to chemical data
2018 Standout
SwissSimilarity: A Web Tool for Low to Ultra High Throughput Ligand-Based Virtual Screening
2016
Regio- and Stereospecific Synthesis of C-3 Functionalized Proline Derivatives by Palladium Catalyzed Directed C(sp3)–H Arylation
2014
Price-Focused Analysis of Commercially Available Building Blocks for Combinatorial Library Synthesis
2015
In Silico Repositioning of Cannabigerol as a Novel Inhibitor of the Enoyl Acyl Carrier Protein (ACP) Reductase (InhA)
2019
Diversity Oriented Clicking (DOC): Divergent Synthesis of SuFExable Pharmacophores from 2‐Substituted‐Alkynyl‐1‐Sulfonyl Fluoride (SASF) Hubs
2020 StandoutNobel
Escape from Flatland: Increasing Saturation as an Approach to Improving Clinical Success
2009 Standout
Impact of Natural Products on Developing New Anti-Cancer Agents
2009 Standout
Three-Dimensional Similarity in Molecular Docking: Prioritizing Ligand Poses on the Basis of Experimental Binding Modes
2016
ADMETlab 2.0: an integrated online platform for accurate and comprehensive predictions of ADMET properties
2021 Standout
Metal–Organic Frameworks in Biomedicine
2011 Standout
Discovery of blue singlet exciton fission molecules via a high-throughput virtual screening and experimental approach
2019 StandoutNobel
Chemistry and Biology Of Multicomponent Reactions
2012 Standout
Chemistry: Chemical con artists foil drug discovery
2014 StandoutNature
Scaffold Diversity Synthesis and Its Application in Probe and Drug Discovery
2016
A divergent synthetic approach to diverse molecular scaffolds: assessment of lead-likeness using LLAMA, an open-access computational tool
2016
Pyrrole Synthesis via Allylic sp3 C−H Activation of Enamines Followed by Intermolecular Coupling with Unactivated Alkynes
2010 Standout
Carbonic Anhydrase Inhibitors. Design of Selective, Membrane-Impermeant Inhibitors Targeting the Human Tumor-Associated Isozyme IX
2004
CASTp 3.0: computed atlas of surface topography of proteins
2018 Standout
Metal-Free Multicomponent Syntheses of Pyridines
2014 Standout
New synthetic routes towards MOF production at scale
2017 Standout
Multiple Binding Modes of Inhibitors to Carbonic Anhydrases: How to Design Specific Drugs Targeting 15 Different Isoforms?
2012 Standout
Directed functionalization of 1,2-dihydropyridines: stereoselective synthesis of 2,6-disubstituted piperidines
2014
Generation of Anti-trypanosomal Agents through Concise Synthesis and Structural Diversification of Sesquiterpene Analogues
2011 StandoutNobel
Works of Nathan Brown being referenced
Bioisosteres in medicinal chemistry
2012
Exploring Deep Recurrent Models with Reinforcement Learning for Molecule Design
2018
Moving targets in drug discovery
2020
On Scaffolds and Hopping in Medicinal Chemistry
2006
A novel workflow for the inverse QSPR problem using multiobjective optimization
2006
Evaluation of germline BMP4 mutation as a cause of colorectal cancer
2010
Knowledge-Based Virtual Screening: Application to the MDM4/p53 Protein–Protein Interaction
2009
The de novo design of median molecules within a property range of interest
2004
Fragment-based hit identification: thinking in 3D
2013
Bioisosteric Replacement and Scaffold Hopping in Lead Generation and Optimization
2010
Multi-objective optimization methods in drug design
2013
Introducing the Consensus Modeling Concept in Genetic Algorithms: Application to Interpretable Discriminant Analysis
2006
Chemical diversity and biological activity
2006
Chemoinformatics—an introduction for computer scientists
2009
Druggability Analysis and Structural Classification of Bromodomain Acetyl-lysine Binding Sites
2012
Artificial Intelligence in Drug Discovery
2018
MOARF, an Integrated Workflow for Multiobjective Optimization: Implementation, Synthesis, and Biological Evaluation
2015
Discovery of Novel Small-Molecule Inhibitors of BRD4 Using Structure-Based Virtual Screening
2013
Clustering and Rule-Based Classifications of Chemical Structures Evaluated in the Biological Activity Space
2007
Best of Both Worlds: On the Complementarity of Ligand-Based and Structure-Based Virtual Screening
2014
Scaffold-Focused Virtual Screening: Prospective Application to the Discovery of TTK Inhibitors
2013
A Graph-Based Genetic Algorithm and Its Application to the Multiobjective Evolution of Median Molecules
2004
Molecular Optimization Using Computational Multi-Objective Methods
2007
Plane of Best Fit: A Novel Method to Characterize the Three-Dimensionality of Molecules
2012
Increasing the Coverage of Medicinal Chemistry-Relevant Space in Commercial Fragments Screening
2014
Relationships between Molecular Complexity, Biological Activity, and Structural Diversity
2005
The functional and physical relationship between the DRA bicarbonate transporter and carbonic anhydrase II
2002