Skip to content

Home Search Authors Pakistan News Saved

SciRah

SciRah does not host or store research papers. Results come live from free, official scholarly APIs, and every paper links back to its original source.

Data sources

OpenAlex
Semantic Scholar
Crossref
CORE
arXiv
PubMed

Privacy policy Terms of service

A. Schuffenhauer · SciRah

Researcher profile · Semantic Scholar

A. Schuffenhauer

Share profile

A. Schuffenhauer — researcher profile on SciRah

h-index: 36
Works: 83
Citations: 6,824

Most-cited papers

Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions
P. Ertl, A. Schuffenhauer
2009Journal of Cheminformatics2,001 citations Open access
Semantic Scholar
Charting biologically relevant chemical space: a structural classification of natural products (SCONP).
M. A. Koch, A. Schuffenhauer, M. Scheck, S. Wetzel +4 more
2005Proceedings of the National Academy of Sciences of the United States of America502 citations Open access
Semantic Scholar
The Scaffold Tree - Visualization of the Scaffold Universe by Hierarchical Scaffold Classification
A. Schuffenhauer, P. Ertl, S. Roggo, S. Wetzel +2 more
2007Journal of Chemical Information and Modeling345 citations
Semantic Scholar
Natural Product-likeness Score and Its Application for Prioritization of Compound Libraries
P. Ertl, S. Roggo, A. Schuffenhauer
2008Journal of Chemical Information and Modeling329 citations
Semantic Scholar
Comparison of Fingerprint-Based Methods for Virtual Screening Using Multiple Bioactive Reference Structures
J. Hert, P. Willett, D. Wilton, P. Acklin +3 more
2004Journal of Chemical Information and Modeling273 citations
Semantic Scholar
Similarity Metrics for Ligands Reflecting the Similarity of the Target Proteins
A. Schuffenhauer, P. Floersheim, P. Acklin, E. Jacoby
2003Journal of chemical information and computer sciences246 citations
Semantic Scholar
Comparison of topological descriptors for similarity-based virtual screening using multiple bioactive reference structures.
J. Hert, P. Willett, D. Wilton, P. Acklin +3 more
2004Organic and biomolecular chemistry221 citations Open access
Semantic Scholar
Quest for the rings. In silico exploration of ring universe to identify novel bioactive heteroaromatic scaffolds.
P. Ertl, Stephen P. Jelfs, J. Mühlbacher, A. Schuffenhauer +1 more
2006Journal of Medicinal Chemistry214 citations Open access
Semantic Scholar
New Methods for Ligand-Based Virtual Screening: Use of Data Fusion and Machine Learning to Enhance the Effectiveness of Similarity Searching
J. Hert, P. Willett, D. Wilton, P. Acklin +3 more
2006Journal of Chemical Information and Modeling192 citations
Semantic Scholar
Library design for fragment based screening.
A. Schuffenhauer, S. Ruedisser, A. Marzinzik, W. Jahnke +3 more
2005Current Topics in Medicinal Chemistry186 citations
Semantic Scholar
MELLODDY: Cross-pharma Federated Learning at Unprecedented Scale Unlocks Benefits in QSAR without Compromising Proprietary Information
Wouter Heyndrickx, Lewis H. Mervin, Tobias Morawietz, Noé Sturm +45 more
2023Journal of Chemical Information and Modeling164 citations Open access
Semantic Scholar
Bioactivity-guided mapping and navigation of chemical space.
Steffen Renner, W. V. van Otterlo, Marta Dominguez Seoane, S. Möcklinghoff +9 more
2009Nature Chemical Biology122 citations Open access
Semantic Scholar
Dark chemical matter as a promising starting point for drug lead discovery.
A. Wassermann, Eugen Lounkine, D. Hoepfner, G. Le Goff +14 more
2015Nature Chemical Biology118 citations
Semantic Scholar
Cheminformatic Analysis of Natural Products and their Chemical Space
S. Wetzel, A. Schuffenhauer, S. Roggo, P. Ertl +1 more
2007108 citations Open access
Semantic Scholar
Relationships between Molecular Complexity, Biological Activity, and Structural Diversity
A. Schuffenhauer, Nathan Brown, P. Selzer, P. Ertl +1 more
2006Journal of Chemical Information and Modeling89 citations
Semantic Scholar
An Ontology for Pharmaceutical Ligands and Its Application for in Silico Screening and Library Design
A. Schuffenhauer, J. Zimmermann, Ruedi Stoop, J. van der Vyver +2 more
2002Journal of chemical information and computer sciences89 citations
Semantic Scholar
Industry-Scale Orchestrated Federated Learning for Drug Discovery
M. Oldenhof, Gergely Ács, Balázs Pejó, A. Schuffenhauer +43 more
2022AAAI Conference on Artificial Intelligence80 citations Open access
Semantic Scholar
High-Throughput Screening Using iPSC-Derived Neuronal Progenitors to Identify Compounds Counteracting Epigenetic Gene Silencing in Fragile X Syndrome
M. Kaufmann, A. Schuffenhauer, Isabelle Fruh, Jessica L. Klein +9 more
2015Journal of biomolecular screening80 citations Open access
Semantic Scholar
Mining for Bioactive Scaffolds with Scaffold Networks: Improved Compound Set Enrichment from Primary Screening Data
Thibault Varin, A. Schuffenhauer, P. Ertl, Steffen Renner
2011Journal of Chemical Information and Modeling79 citations
Semantic Scholar
Similarity Searching in Files of Three-Dimensional Chemical Structures: Analysis of the BIOSTER Database Using Two-Dimensional Fingerprints and Molecular Field Descriptors
A. Schuffenhauer, V. Gillet, P. Willett
2000Journal of chemical information and computer sciences77 citations
Semantic Scholar
Enhancing the effectiveness of similarity-based virtual screening using nearest-neighbor information.
J. Hert, P. Willett, D. Wilton, P. Acklin +3 more
2005Journal of Medicinal Chemistry76 citations
Semantic Scholar
Key aspects of the Novartis compound collection enhancement project for the compilation of a comprehensive chemogenomics drug discovery screening collection.
E. Jacoby, A. Schuffenhauer, Maxim Popov, Kamal Azzaoui +15 more
2005Current Topics in Medicinal Chemistry73 citations
Semantic Scholar
Splitting chemical structure data sets for federated privacy-preserving machine learning
J. Simm, L. Humbeck, A. Zalewski, Noé Sturm +4 more
2021Journal of Cheminformatics62 citations Open access
Semantic Scholar
Complex molecules: do they add value?
P. Selzer, H. Roth, P. Ertl, A. Schuffenhauer
2005Current Opinion in Chemical Biology61 citations
Semantic Scholar
Evolution of Novartis' Small Molecule Screening Deck Design.
A. Schuffenhauer, Nadine Schneider, S. Hintermann, D. Auld +17 more
2020Journal of Medicinal Chemistry57 citations
Semantic Scholar
Recent trends and observations in the design of high-quality screening collections.
Steffen Renner, Maxim Popov, A. Schuffenhauer, Hans-Joerg Roth +7 more
2011Future Medicinal Chemistry54 citations
Semantic Scholar
Conformations of Chiral α,β-Unsaturated Sulfoxides and Their Complexes with Lewis Acids. An ab Initio Study
L. Tietze, A. Schuffenhauer, P. Schreiner
199853 citations
Semantic Scholar
Systematic Chemogenetic Library Assembly
Stephen M. Canham, Yuan Wang, A. Cornett, D. Auld +23 more
2020bioRxiv52 citations Open access
Semantic Scholar
Compound Set Enrichment: A Novel Approach to Analysis of Primary HTS Data
Thibault Varin, Hanspeter Gubler, C. Parker, Ji-Hu Zhang +3 more
2010Journal of Chemical Information and Modeling52 citations
Semantic Scholar
Cheminformatics analysis of natural products: lessons from nature inspiring the design of new drugs.
P. Ertl, A. Schuffenhauer
2008Progress in drug research. Fortschritte der Arzneimittelforschung. Progres des recherches pharmaceutiques51 citations
Semantic Scholar
Clustering and Rule-Based Classifications of Chemical Structures Evaluated in the Biological Activity Space
A. Schuffenhauer, Nathan Brown, P. Ertl, J. Jenkins +2 more
2007Journal of Chemical Information and Modeling48 citations
Semantic Scholar
MultiMCS: A Fast Algorithm for the Maximum Common Substructure Problem on Multiple Molecules
R. Hariharan, Anand Janakiraman, R. Nilakantan, Bhupender Singh +3 more
2011Journal of Chemical Information and Modeling44 citations
Semantic Scholar
Chemogenomics knowledge-based strategies in drug discovery.
E. Jacoby, A. Schuffenhauer, P. Floersheim
2003Drug News and Perspectives38 citations
Semantic Scholar
Discovery of New Binders for DCAF1, an Emerging Ligase Target in the Targeted Protein Degradation Field.
A. Vulpetti, Philipp Holzer, Niko Schmiedeberg, Patricia Imbach‐Weese +12 more
2023ACS Medicinal Chemistry Letters37 citations Open access
Semantic Scholar
Sequential Superparamagnetic Clustering for Unbiased Classification of High-Dimensional Chemical Data
T. Ott, A. Kern, A. Schuffenhauer, Maxim Popov +3 more
2004Journal of Chemical Information and Modeling36 citations
Semantic Scholar
Molecular diversity management strategies for building and enhancement of diverse and focused lead discovery compound screening collections.
A. Schuffenhauer, Maxim Popov, U. Schopfer, P. Acklin +2 more
2004Combinatorial chemistry & high throughput screening36 citations
Semantic Scholar
Computational methods for scaffold hopping
A. Schuffenhauer
201234 citations Open access
Semantic Scholar
The Novartis compound archive -- from concept to reality.
U. Schopfer, Caroline Engeloch, J. Staněk, M. Girod +3 more
2005Combinatorial chemistry & high throughput screening32 citations
Semantic Scholar
Rule‐Based Classification of Chemical Structures by Scaffold
A. Schuffenhauer, Thibault Varin
2011Molecular Informatics31 citations
Semantic Scholar
Journal of Biomolecular Screening a Chemoinformatics Analysis of Hit Lists Obtained from High-throughput Affinity-selection Screening a Chemoinformatics Analysis of Hit Lists Obtained from High-throughput Affinity-selection Screening
Nathan Brown, H. Zehender, Kamal Azzaoui, A. Schuffenhauer +2 more
28 citations
Semantic Scholar
Identification of Cardiac Glycoside Molecules as Inhibitors of c-Myc IRES-Mediated Translation
Marie-Cécile Didiot, J. Hewett, Thibault Varin, F. Freuler +8 more
2013Journal of biomolecular screening27 citations Open access
Semantic Scholar
Synthesis of Tetrahydro‐ and Dihydropyridines by Hetero Diels‐Alder Reactions of Enantiopure α,β‐Unsaturated Sulfinimines
L. Tietze, A. Schuffenhauer
199827 citations
Semantic Scholar
Discovery of Potent, Highly Selective, and In Vivo Efficacious, Allosteric MALT1 Inhibitors by Iterative Scaffold Morphing.
Carole Pissot Soldermann, Olivera Simić, M. Renatus, P. Erbel +22 more
2020Journal of Medicinal Chemistry26 citations Open access
Semantic Scholar
Annotating and mining the ligand-target chemogenomics knowledge space
A. Schuffenhauer, E. Jacoby
200424 citations
Semantic Scholar
Stereodivergent Synthesis of Highly Substituted Tetrahydropyrans
C. Schneider, A. Schuffenhauer
200023 citations
Semantic Scholar
STEREOSELECTIVE INTRAMOLECULAR HETERO DIELS-ALDER REACTIONS OF CYCLIC BENZYLIDENESULFOXIDES AND DFT CALCULATIONS ON THE TRANSITION STRUCTURES
L. Tietze, T. Pfeiffer, A. Schuffenhauer
199823 citations
Semantic Scholar
N-aryl-piperidine-4-carboxamides as a novel class of potent inhibitors of MALT1 proteolytic activity.
A. Schlapbach, L. Révész, Carole Pissot Soldermann, T. Zoller +13 more
2018Bioorganic & Medicinal Chemistry Letters22 citations Open access
Semantic Scholar
The scaffold tree: an efficient navigation in the scaffold universe.
P. Ertl, A. Schuffenhauer, Steffen Renner
2011Methods in molecular biology21 citations
Semantic Scholar
Mechanistic Investigations on the Highly Stereoselective Allylation of Aldehydes with a Norpseudoephedrine Derivative
L. Tietze, C. Wulff, C. Wegner, A. Schuffenhauer +1 more
199821 citations
Semantic Scholar
Chemical diversity and biological activity
A. Schuffenhauer, Nathan Brown
200620 citations
Semantic Scholar

Frequent co-authors

Invite them to SciRah by sharing their profile.

E. Jacoby×16
Invite
E. Jacoby — researcher profile on SciRah
P. Ertl×14
Invite
P. Ertl — researcher profile on SciRah
P. Acklin×9
Invite
P. Acklin — researcher profile on SciRah
Kamal Azzaoui×6
Invite
Kamal Azzaoui — researcher profile on SciRah

×5

Invite

P. Willett — researcher profile on SciRah

Invite

P. Selzer — researcher profile on SciRah

Invite

S. Wetzel — researcher profile on SciRah

Invite

H. Waldmann — researcher profile on SciRah

Invite

J. Hert — researcher profile on SciRah

Invite

D. Wilton — researcher profile on SciRah

Steffen Renner×4

Invite

Steffen Renner — researcher profile on SciRah

Invite

U. Schopfer — researcher profile on SciRah