Structure-based drug design

Structure-based drug design is the design and optimization of a chemical structure with the goal of identifying a compound suitable for clinical testing — a drug candidate. It is based on knowledge of the drug’s three-dimensional structure and how its shape and charge cause it to interact with its biological target, ultimately eliciting a medical effect.

Latest Research and Reviews

  • Research |

    A chemical probe BI-9321 for the PWWP1 domain of NSD3 and its inactive analog were identified. BI-9321 binds to the methyl-lysine binding site, reduces the association of NSD3 with chromatin and inhibits proliferation of acute myeloid leukemia cells.

    • Jark Böttcher
    • , David Dilworth
    • , Ulrich Reiser
    • , Ralph A. Neumüller
    • , Michael Schleicher
    • , Mark Petronczki
    • , Markus Zeeb
    • , Nikolai Mischerikow
    • , Abdellah Allali-Hassani
    • , Magdalena M. Szewczyk
    • , Fengling Li
    • , Steven Kennedy
    • , Masoud Vedadi
    • , Dalia Barsyte-Lovejoy
    • , Peter J. Brown
    • , Kilian V. M. Huber
    • , Catherine M. Rogers
    • , Carrow I. Wells
    • , Oleg Fedorov
    • , Klaus Rumpel
    • , Andreas Zoephel
    • , Moriz Mayer
    • , Tobias Wunberg
    • , Dietrich Böse
    • , Stephan Zahn
    • , Heribert Arnhof
    • , Helmut Berger
    • , Christoph Reiser
    • , Alexandra Hörmann
    • , Teresa Krammer
    • , Maja Corcokovic
    • , Bernadette Sharps
    • , Sandra Winkler
    • , Daniela Häring
    • , Xiao-Ling Cockcroft
    • , Julian E. Fuchs
    • , Barbara Müllauer
    • , Alexander Weiss-Puxbaum
    • , Thomas Gerstberger
    • , Guido Boehmelt
    • , Christopher R. Vakoc
    • , Cheryl H. Arrowsmith
    • , Mark Pearson
    •  & Darryl B. McConnell
  • Research | | open

    Current non-nucleoside reverse transcriptase inhibitors can be limited by poor solubility and hence bioavailability. Here, bioisosteric replacement from a known lead compounds yields new, active candidates with improved aqueous solubility.

    • Dongwei Kang
    • , Tong Zhao
    • , Zhao Wang
    • , Da Feng
    • , Heng Zhang
    • , Boshi Huang
    • , Gaochan Wu
    • , Fenju Wei
    • , Zhongxia Zhou
    • , Lanlan Jing
    • , Xiaofang Zuo
    • , Ye Tian
    • , Vasanthanathan Poongavanam
    • , Jacob Kongsted
    • , Erik De Clercq
    • , Christophe Pannecouque
    • , Peng Zhan
    •  & Xinyong Liu
  • Research | | open

    • Bernie Byunghoon Park
    • , Jae Wan Choi
    • , Dawon Park
    • , Doyoung Choi
    • , Jiwon Paek
    • , Hyun Jung Kim
    • , Se-Young Son
    • , Ameeq Ul Mushtaq
    • , Hyeji Shin
    • , Sang Hoon Kim
    • , Yuanyuan Zhou
    • , Taehyeong Lim
    • , Ji Young Park
    • , Ji-Young Baek
    • , Kyul Kim
    • , Hongmok Kwon
    • , Sang-Hyun Son
    • , Ka Young Chung
    • , Hyun-Ja Jeong
    • , Hyung-Min Kim
    • , Yong Woo Jung
    • , Kiho Lee
    • , Ki Yong Lee
    • , Youngjoo Byun
    •  & Young Ho Jeon
  • Reviews |

    This Review highlights recent structure–function insights that inform diverse pharmacologic strategies for direct targeting of BAX to alternatively reactivate or inhibit apoptosis in diseases of pathologic cell survival or premature cellular demise.

    • Loren D. Walensky
  • Research |

    A structure-based design allows the development of a potent PROTAC to degrade BAF ATPase subunits SMARCA2 and SMARCA4 via recruitment of E3 ubiquitin ligase VHL and induce cancer cell death.

    • William Farnaby
    • , Manfred Koegl
    • , Michael J. Roy
    • , Claire Whitworth
    • , Emelyne Diers
    • , Nicole Trainor
    • , David Zollman
    • , Steffen Steurer
    • , Jale Karolyi-Oezguer
    • , Carina Riedmueller
    • , Teresa Gmaschitz
    • , Johannes Wachter
    • , Christian Dank
    • , Michael Galant
    • , Bernadette Sharps
    • , Klaus Rumpel
    • , Elisabeth Traxler
    • , Thomas Gerstberger
    • , Renate Schnitzer
    • , Oliver Petermann
    • , Peter Greb
    • , Harald Weinstabl
    • , Gerd Bader
    • , Andreas Zoephel
    • , Alexander Weiss-Puxbaum
    • , Katharina Ehrenhöfer-Wölfer
    • , Simon Wöhrle
    • , Guido Boehmelt
    • , Joerg Rinnenthal
    • , Heribert Arnhof
    • , Nicola Wiechens
    • , Meng-Ying Wu
    • , Tom Owen-Hughes
    • , Peter Ettmayer
    • , Mark Pearson
    • , Darryl B. McConnell
    •  & Alessio Ciulli

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