Brian K. Shoichet

54.0k citations

260 papers · 36.4k indexed · 20 hit papers · h-index 97

Molecular Biology top 0.05%
Computational Theory and Mathematics top 0.01%
Organic Chemistry top 0.2%
Materials Chemistry top 0.5%
Pharmacology top 0.05%

Co-authors: John J. Irwin Irwin D. Kuntz Susan L. McGovern Bryan L. Roth Michael M. Mysinger Michael J. Keiser Brian Y. Feng Niu Huang
Topics: Computational Drug Discovery Methods (92 papers)Antibiotic Resistance in Bacteria (46 papers)Protein Structure and Dynamics (44 papers)
Cited by: Computational Theory and Mathematics Molecular Medicine Molecular Biology
Journals: Nature Science Cell
Partner nations: United States Canada Italy

In The Last Decade

Brian K. Shoichet

255 papers receiving 35.5k citations

Hit Papers

5 papers align trajectories

What are hit papers?

Hit papers significantly outperform the citation benchmark for their cohort. A paper qualifies if it has ≥500 total citations, achieves ≥1.5× the top-1% citation threshold for papers in the same subfield and year (this is the minimum needed to enter the top 1%, not the average within it), or reaches the top citation threshold in at least one of its specific research topics.

ZINC − A Free Database of Commercially Available Compounds for Virtual Screening

2004 3.1k citations John J. Irwin, Brian K. Shoichet profile →
Directory of Useful Decoys, Enhanced (DUD-E): Better Ligands and Decoys for Better Benchmarking

2012 1.7k citations John J. Irwin, Brian K. Shoichet et al. Journal of Medicinal Chemistry profile →
Relating protein pharmacology by ligand chemistry

2007 1.6k citations Bryan L. Roth, John J. Irwin et al. profile →
Predicting new molecular targets for known drugs

2009 1.3k citations Vincent Setola, John J. Irwin et al. Nature profile →
Virtual screening of chemical libraries

2004 1.0k citations Brian K. Shoichet Nature profile →
Benchmarking Sets for Molecular Docking

2006 1.0k citations Brian K. Shoichet, John J. Irwin et al. Journal of Medicinal Chemistry profile →
A Common Mechanism Underlying Promiscuous Inhibitors from Virtual and High-Throughput Screening

2002 828 citations Brian K. Shoichet et al. Journal of Medicinal Chemistry profile →
Automated docking with grid‐based energy evaluation

1992 715 citations Brian K. Shoichet et al. profile →
Structure-based discovery of opioid analgesics with reduced side effects

2016 697 citations Henry J. Lin, Xi‐Ping Huang et al. Nature profile →
Large-scale prediction and testing of drug activity on side-effect targets

2012 656 citations Eugen Lounkine, Steven Whitebread et al. Nature profile →
Ultra-large library docking for discovering new chemotypes

2019 619 citations Jiankun Lyu, Trent E. Balius et al. Nature profile →
Prediction of Protein−Ligand Interactions. Docking and Scoring: Successes and Gaps

2006 506 citations Brian K. Shoichet et al. Journal of Medicinal Chemistry profile →
Structure of the D2 dopamine receptor bound to the atypical antipsychotic drug risperidone

2018 331 citations Tao Che, Brian K. Shoichet et al. Nature profile →
An Aggregation Advisor for Ligand Discovery

2015 328 citations John J. Irwin, Da Duan et al. Journal of Medicinal Chemistry profile →
A practical guide to large-scale docking

2021 310 citations Brian J. Bender, Stefan Gahbauer et al. profile →
Structure of a Hallucinogen-Activated Gq-Coupled 5-HT2A Serotonin Receptor

2020 306 citations Kuglae Kim, Tao Che et al. profile →
Structure-based discovery of β ₂ -adrenergic receptor ligands

2009 238 citations John J. Irwin, Brian K. Kobilka et al. Proceedings of the National Academy of Sciences profile →
Efficient Exploration of Chemical Space with Docking and Deep Learning

2021 228 citations Yang Ying, Brian K. Shoichet et al. profile →
Structure-based drug screening for G-protein-coupled receptors

2012 221 citations Brian K. Shoichet, Brian K. Kobilka profile →
Modeling the expansion of virtual screening libraries

2023 96 citations Jiankun Lyu, John J. Irwin et al. Nature Chemical Biology profile →

Peers

Countries citing papers authored by Brian K. Shoichet

Since Specialization

Citations

This map shows the geographic impact of Brian K. Shoichet's research. It shows the number of citations coming from papers published by authors working in each country. You can also color the map by specialization and compare the number of citations received by Brian K. Shoichet with the expected number of citations based on a country's size and research output (numbers larger than one mean the country cites Brian K. Shoichet more than expected).

Fields of papers citing papers by Brian K. Shoichet

Since Specialization

Physical SciencesHealth SciencesLife SciencesSocial Sciences

This network shows the impact of papers produced by Brian K. Shoichet. Nodes represent research fields, and links connect fields that are likely to share authors. Colored nodes show fields that tend to cite the papers produced by Brian K. Shoichet. The network helps show where Brian K. Shoichet may publish in the future.

Co-authorship network of co-authors of Brian K. Shoichet

This figure shows the co-authorship network connecting the top 25 collaborators of Brian K. Shoichet. A scholar is included among the top collaborators of Brian K. Shoichet based on the total number of citations received by their joint publications. Widths of edges represent the number of papers authors have co-authored together. Node borders signify the number of papers an author published with Brian K. Shoichet. Brian K. Shoichet is excluded from the visualization to improve readability, since they are connected to all nodes in the network.

All Works

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20 of 20 papers shown

#	Work	Indexed citations
1	The impact of library size and scale of testing on virtual screening 2025 ·Nature Chemical Biology ·Fangyu Liu,Olivier Mailhot,(unknown),(unknown),(unknown),Xinyu Xu,(unknown),(unknown),Dmytro S. Radchenko,James S. Fraser,Yurii S. Moroz,John J. Irwin,Brian K. Shoichet	12
2	Large Library Docking and Biophysical Analysis of Small-Molecule TMPRSS2 Inhibitors 2025 ·Journal of Medicinal Chemistry ·(unknown),(unknown),Brian J. Bender,Stefan Gahbauer,(unknown),(unknown),(unknown),Almagul Seitova,André Luiz Lourenço,(unknown),(unknown),François Bénard,Brian K. Shoichet,Charles S. Craik,C.H. Arrowsmith	0
3	Cryo-EM structure of Alzheimer’s disease tau filaments with PET ligand MK-6240 2024 ·Nature Communications ·Peter Kunach,Jaime Vaquer‐Alicea,(unknown),(unknown),Robert Hopewell,Luc Moquin,Joseph Therriault,Cécile Tissot,Nesrine Rahmouni,Gassan Massarweh,Jean‐Paul Soucy,Marie‐Christine Guiot,Brian K. Shoichet,Pedro Rosa‐Neto,Marc I. Diamond,Sarah H. Shahmoradian	19
4	Ionizable Drugs Enable Intracellular Delivery of Co‐Formulated siRNA 2024 ·Advanced Materials ·(unknown),(unknown),Michael S. Jones,(unknown),Mitchell J. Elliott,Brian K. Shoichet,David W. Cescon,Molly S. Shoichet	7
5	Profiling the proximal proteome of the activated μ-opioid receptor 2024 ·Nature Chemical Biology ·Benjamin J. Polacco,Braden T. Lobingier,Emily E. Blythe,Nohely Abreu,Prachi Khare,(unknown),Alberto J. Gonzalez-Hernandez,Jiewei Xu,Qiongyu Li,(unknown),Zun Zar Chi Naing,Brian K. Shoichet,Willow Coyote‐Maestas,Joshua Levitz,Nevan J. Krogan,Mark von Zastrow,Ruth Hüttenhain	18
6	Synthetic Ionizable Colloidal Drug Aggregates Enable Endosomal Disruption 2023 ·Advanced Science ·(unknown),(unknown),Christian Dank,Ahil N. Ganesh,Brian K. Shoichet,Mark Lautens,Molly S. Shoichet	10
7	Docking for EP4R antagonists active against inflammatory pain 2023 ·Nature Communications ·Stefan Gahbauer,(unknown),Joao Bráz,Veronica Craik,Hye Jin Kang,Xiaobo Wan,Xi‐Ping Huang,Christian B. Billesbølle,Yongfeng Liu,Tao Che,Ishan Deshpande,(unknown),Elissa A. Fink,Ivan S. Kondratov,Yurii S. Moroz,John J. Irwin,Allan I. Basbaum,Bryan L. Roth,Brian K. Shoichet	19
8	Inactive and active state structures template selective tools for the human 5-HT5A receptor 2022 ·Nature Structural & Molecular Biology ·Shicheng Zhang,He Chen,Chengwei Zhang,Yang Ying,Petr Popov,Jing Liu,B. Krumm,Can Cao,Kuglae Kim,Yan Xiong,Vsevolod Katritch,Brian K. Shoichet,Jian Jin,Jonathan F. Fay,Bryan L. Roth	18
9	Energy penalties enhance flexible receptor docking in a model cavity 2021 ·Proceedings of the National Academy of Sciences ·Anna S. Kamenik,Isha Singh,Parnian Lak,Trent E. Balius,Klaus R. Liedl,Brian K. Shoichet	23
10	Structures of the σ2 receptor enable docking for bioactive ligand discovery 2021 ·Nature ·Assaf Alon,Jiankun Lyu,João M. Bráz,Tia A. Tummino,Veronica Craik,Matthew J. O’Meara,Chase M. Webb,Dmytro S. Radchenko,Yurii S. Moroz,Xi‐Ping Huang,Yongfeng Liu,Bryan L. Roth,John J. Irwin,Allan I. Basbaum,Brian K. Shoichet,Andrew C. Kruse	135
11	The activities of drug inactive ingredients on biological targets 2020 ·Science ·Joshua Pottel,Duncan Armstrong,Ling Zou,Alexander Fekete,Xi‐Ping Huang,Hayarpi Torosyan,Dallas Bednarczyk,Steven Whitebread,Barun Bhhatarai,Guiqing Liang,Hong Jin,S. Nassir Ghaemi,Samuel T. Slocum,Katalin Lukács,John J. Irwin,Ellen L. Berg,Kathleen M. Giacomini,Bryan L. Roth,Brian K. Shoichet,László Urbán	63
12	Bacterial metabolism rescues the inhibition of intestinal drug absorption by food and drug additives 2020 ·Proceedings of the National Academy of Sciences ·Ling Zou,Peter Spanogiannopoulos,Lindsey M. Pieper,Huan‐Chieh Chien,Wenlong Cai,Natalia Khuri,Joshua Pottel,Bianca Vora,Zhanglin Ni,Eleftheria Tsakalozou,Wenjun Zhang,Brian K. Shoichet,Kathleen M. Giacomini,Peter J. Turnbaugh	41
13	Structure-based discovery of selective positive allosteric modulators of antagonists for the M ₂ muscarinic acetylcholine receptor 2018 ·Proceedings of the National Academy of Sciences ·Magdalena Korczynska,Mary J. Clark,Céline Valant,Jun Xu,Ee Von Moo,(unknown),Dahlia R. Weiss,Hayarpi Torosyan,Weijiao Huang,Andrew C. Kruse,Brent Lyda,Lauren T. May,Jo‐Anne Baltos,Patrick M. Sexton,Brian K. Kobilka,Arthur Christopoulos,Brian K. Shoichet,Roger K. Sunahara	54
14	Prediction of enzymatic pathways by integrative pathway mapping 2018 ·eLife ·Sara Calhoun,Magdalena Korczynska,(unknown),Brian San Francisco,Suwen Zhao,Dmitry A. Rodionov,M.W. Vetting,Nawar Al-Obaidi,Henry J. Lin,Matthew J. O’Meara,David A. Scott,John H. Morris,Daniel Russel,Steven C. Almo,Andrei L. Osterman,J.A. Gerlt,Matthew P. Jacobson,Brian K. Shoichet,Andrej Săli	30
15	Structure-Based Design and Discovery of New M₂Receptor Agonists 2017 ·Journal of Medicinal Chemistry ·(unknown),Anne Stößel,(unknown),Céline Valant,(unknown),(unknown),Dorothée Möller,Mary J. Clark,Roger K. Sunahara,Arthur Christopoulos,Brian K. Shoichet,Peter Gmeiner	21
16	Colloidal Aggregation and the in Vitro Activity of Traditional Chinese Medicines 2015 ·ACS Chemical Biology ·Da Duan,Allison K. Doak,L. Nedyalkova,Brian K. Shoichet	60
17	Identifying mechanism-of-action targets for drugs and probes 2012 ·Proceedings of the National Academy of Sciences ·Elisabet Gregori‐Puigjané,Vincent Setola,Jérôme Hert,(unknown),John J. Irwin,Eugen Lounkine,Lawrence J. Marnett,Bryan L. Roth,Brian K. Shoichet	134
18	Structure-based discovery of prescription drugs that interact with the norepinephrine transporter, NET 2011 ·Proceedings of the National Academy of Sciences ·Avner Schlessinger,Ethan G. Geier,Hao Fan,John J. Irwin,Brian K. Shoichet,Kathleen M. Giacomini,Andrej Săli	104
19	Structure-Based Discovery of A _2A Adenosine Receptor Ligands 2010 ·Journal of Medicinal Chemistry ·Jens Carlsson,Lena S. Yoo,Zhan-Guo Gao,John J. Irwin,Brian K. Shoichet,Kenneth A. Jacobson	190
20	Stability and equilibria of promiscuous aggregates in high protein milieus 2007 ·Molecular BioSystems ·(unknown),Brian K. Shoichet	59

About Brian K. Shoichet

Brian K. Shoichet is a scholar working on Molecular Medicine, Computational Theory and Mathematics and Molecular Biology, having authored 260 papers that have together received 36.4k indexed citations. Recurring topics across this work include Computational Drug Discovery Methods (92 papers), Antibiotic Resistance in Bacteria (46 papers) and Protein Structure and Dynamics (44 papers). The work is most often cited by research in Computational Theory and Mathematics (15.6k citations), Molecular Medicine (2.6k citations) and Molecular Biology (24.6k citations). Brian K. Shoichet has collaborated with scholars based in United States, Canada and Italy. Frequent co-authors include John J. Irwin, Irwin D. Kuntz, Susan L. McGovern, Bryan L. Roth, Michael M. Mysinger, Michael J. Keiser, Brian Y. Feng, Niu Huang, Elaine C. Meng and Emilia Caselli. Their work appears in journals such as Nature, Science and Cell.

Rankless uses publication and citation data sourced from OpenAlex, an open and comprehensive bibliographic database. While OpenAlex provides broad and valuable coverage of the global research landscape, it—like all bibliographic datasets—has inherent limitations. These include incomplete records, variations in author disambiguation, differences in journal indexing, and delays in data updates. As a result, some metrics and network relationships displayed in Rankless may not fully capture the entirety of a scholar's output or impact.

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