cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc238bf5
title: CCDC 1944426: Experimental Crystal Structure Determination

description: Related Article: Gerd Ballmann,  Johannes Martin,  Jens Langer,  Christian Färber,  Sjoerd Harder|2020|Z.Anorg.Allg.Chem.|646|593|doi:10.1002/zaac.201900179
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc238bg6
title: CCDC 1944427: Experimental Crystal Structure Determination

description: Related Article: Gerd Ballmann,  Johannes Martin,  Jens Langer,  Christian Färber,  Sjoerd Harder|2020|Z.Anorg.Allg.Chem.|646|593|doi:10.1002/zaac.201900179
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc238bh7
title: CCDC 1944428: Experimental Crystal Structure Determination

description: Related Article: Gerd Ballmann,  Johannes Martin,  Jens Langer,  Christian Färber,  Sjoerd Harder|2020|Z.Anorg.Allg.Chem.|646|593|doi:10.1002/zaac.201900179
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc238bj8
title: CCDC 1944429: Experimental Crystal Structure Determination

description: Related Article: Gerd Ballmann,  Johannes Martin,  Jens Langer,  Christian Färber,  Sjoerd Harder|2020|Z.Anorg.Allg.Chem.|646|593|doi:10.1002/zaac.201900179
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc238bk9
title: CCDC 1944430: Experimental Crystal Structure Determination

description: Related Article: Gerd Ballmann,  Johannes Martin,  Jens Langer,  Christian Färber,  Sjoerd Harder|2020|Z.Anorg.Allg.Chem.|646|593|doi:10.1002/zaac.201900179
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc238blb
title: CCDC 1944431: Experimental Crystal Structure Determination

description: Related Article: Gerd Ballmann,  Johannes Martin,  Jens Langer,  Christian Färber,  Sjoerd Harder|2020|Z.Anorg.Allg.Chem.|646|593|doi:10.1002/zaac.201900179
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc238bmc
title: CCDC 1944432: Experimental Crystal Structure Determination

description: Related Article: Gerd Ballmann,  Johannes Martin,  Jens Langer,  Christian Färber,  Sjoerd Harder|2020|Z.Anorg.Allg.Chem.|646|593|doi:10.1002/zaac.201900179
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc238bnd
title: CCDC 1944433: Experimental Crystal Structure Determination

description: Related Article: Gerd Ballmann,  Johannes Martin,  Jens Langer,  Christian Färber,  Sjoerd Harder|2020|Z.Anorg.Allg.Chem.|646|593|doi:10.1002/zaac.201900179
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc238bpf
title: CCDC 1944434: Experimental Crystal Structure Determination

description: Related Article: Gerd Ballmann,  Johannes Martin,  Jens Langer,  Christian Färber,  Sjoerd Harder|2020|Z.Anorg.Allg.Chem.|646|593|doi:10.1002/zaac.201900179
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc238bqg
title: CCDC 1944435: Experimental Crystal Structure Determination

description: Related Article: Gerd Ballmann,  Johannes Martin,  Jens Langer,  Christian Färber,  Sjoerd Harder|2020|Z.Anorg.Allg.Chem.|646|593|doi:10.1002/zaac.201900179
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc238brh
title: CCDC 1944436: Experimental Crystal Structure Determination

description: Related Article: Gerd Ballmann,  Johannes Martin,  Jens Langer,  Christian Färber,  Sjoerd Harder|2020|Z.Anorg.Allg.Chem.|646|593|doi:10.1002/zaac.201900179
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc238bsj
title: CCDC 1944437: Experimental Crystal Structure Determination

description: Related Article: Gerd Ballmann,  Johannes Martin,  Jens Langer,  Christian Färber,  Sjoerd Harder|2020|Z.Anorg.Allg.Chem.|646|593|doi:10.1002/zaac.201900179
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.6084/m9.figshare.30443867
title: The Allosteric Edge: Quantum Logic Design of a GSK-3$\beta$ Allosteric Modulator (UmbraKinase-42) and Second-Generation IP Disclosure

description: The clinical development of Glycogen Synthase Kinase 3 Beta ($\text{GSK-3}\beta$) inhibitors for Alzheimer's Disease ($\text{AD}$) has been predominantly focused on $\text{ATP}$-competitive mechanisms. To bypass this critical limitation, we present a second-generation intellectual property asset, UmbraKinase-42. Utilizing our in silico Agency system—which leverages Recursive Resonance Modeling ($\text{RRM}$) to identify novel druggable pockets—we designed $\text{UmbraKinase-42}$ as a highly selective, non-$\text{ATP}$-competitive allosteric modulator. This molecule is computationally optimized to bind a unique allosteric pocket identified via Quantum Logic blind docking simulations. Umbra's predictions indicate an exceptional selectivity profile ($\text{target} &gt; 100\text{-fold}$) and a distinct pharmacokinetic profile ($\text{target K}_\text{d} &lt; 100 \text{ nM}$, $\text{LogP} \approx 4.2$) optimized for CNS penetration.
DOI: 10.6084/m9.figshare.30443867.v1
title: The Allosteric Edge: Quantum Logic Design of a GSK-3$\beta$ Allosteric Modulator (UmbraKinase-42) and Second-Generation IP Disclosure

description: The clinical development of Glycogen Synthase Kinase 3 Beta ($\text{GSK-3}\beta$) inhibitors for Alzheimer's Disease ($\text{AD}$) has been predominantly focused on $\text{ATP}$-competitive mechanisms. To bypass this critical limitation, we present a second-generation intellectual property asset, UmbraKinase-42. Utilizing our in silico Agency system—which leverages Recursive Resonance Modeling ($\text{RRM}$) to identify novel druggable pockets—we designed $\text{UmbraKinase-42}$ as a highly selective, non-$\text{ATP}$-competitive allosteric modulator. This molecule is computationally optimized to bind a unique allosteric pocket identified via Quantum Logic blind docking simulations. Umbra's predictions indicate an exceptional selectivity profile ($\text{target} &gt; 100\text{-fold}$) and a distinct pharmacokinetic profile ($\text{target K}_\text{d} &lt; 100 \text{ nM}$, $\text{LogP} \approx 4.2$) optimized for CNS penetration.
DOI: 10.5517/ccdc.csd.cc238btk
title: CCDC 1944438: Experimental Crystal Structure Determination

description: Related Article: Gerd Ballmann,  Johannes Martin,  Jens Langer,  Christian Färber,  Sjoerd Harder|2020|Z.Anorg.Allg.Chem.|646|593|doi:10.1002/zaac.201900179
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc238bvl
title: CCDC 1944439: Experimental Crystal Structure Determination

description: Related Article: Gerd Ballmann,  Johannes Martin,  Jens Langer,  Christian Färber,  Sjoerd Harder|2020|Z.Anorg.Allg.Chem.|646|593|doi:10.1002/zaac.201900179
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc238bwm
title: CCDC 1944440: Experimental Crystal Structure Determination

description: Related Article: Gerd Ballmann,  Johannes Martin,  Jens Langer,  Christian Färber,  Sjoerd Harder|2020|Z.Anorg.Allg.Chem.|646|593|doi:10.1002/zaac.201900179
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc238bxn
title: CCDC 1944441: Experimental Crystal Structure Determination

description: Related Article: Gerd Ballmann,  Johannes Martin,  Jens Langer,  Christian Färber,  Sjoerd Harder|2020|Z.Anorg.Allg.Chem.|646|593|doi:10.1002/zaac.201900179
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc238byp
title: CCDC 1944442: Experimental Crystal Structure Determination

description: Related Article: Gerd Ballmann,  Johannes Martin,  Jens Langer,  Christian Färber,  Sjoerd Harder|2020|Z.Anorg.Allg.Chem.|646|593|doi:10.1002/zaac.201900179
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc238bzq
title: CCDC 1944443: Experimental Crystal Structure Determination

description: Related Article: Gerd Ballmann,  Johannes Martin,  Jens Langer,  Christian Färber,  Sjoerd Harder|2020|Z.Anorg.Allg.Chem.|646|593|doi:10.1002/zaac.201900179
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc238c5y
title: CCDC 1944449: Experimental Crystal Structure Determination

description: Related Article: V.O. Trush,  K.V. Domasevich,  V.M. Amirkhanov|2007|Dopovidi Nat.Akad.Nauk.Ukrain.|7|147|
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc238c6z
title: CCDC 1944450: Experimental Crystal Structure Determination

description: Related Article: Sabrina Tröndle,  Thomas Bannenberg,  Matthias Freytag,  Peter G. Jones,  Matthias Tamm|2019|Organometallics|38|4351 |doi:10.1021/acs.organomet.9b00606
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc238c70
title: CCDC 1944451: Experimental Crystal Structure Determination

description: Related Article: Sabrina Tröndle,  Thomas Bannenberg,  Matthias Freytag,  Peter G. Jones,  Matthias Tamm|2019|Organometallics|38|4351 |doi:10.1021/acs.organomet.9b00606
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc238c81
title: CCDC 1944452: Experimental Crystal Structure Determination

description: Related Article: Sabrina Tröndle,  Thomas Bannenberg,  Matthias Freytag,  Peter G. Jones,  Matthias Tamm|2019|Organometallics|38|4351 |doi:10.1021/acs.organomet.9b00606
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc238c92
title: CCDC 1944453: Experimental Crystal Structure Determination

description: Related Article: Sabrina Tröndle,  Thomas Bannenberg,  Matthias Freytag,  Peter G. Jones,  Matthias Tamm|2019|Organometallics|38|4351 |doi:10.1021/acs.organomet.9b00606
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc238cb3
title: CCDC 1944454: Experimental Crystal Structure Determination

description: Related Article: Sabrina Tröndle,  Thomas Bannenberg,  Matthias Freytag,  Peter G. Jones,  Matthias Tamm|2019|Organometallics|38|4351 |doi:10.1021/acs.organomet.9b00606
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc238cc4
title: CCDC 1944455: Experimental Crystal Structure Determination

description: Related Article: Sabrina Tröndle,  Thomas Bannenberg,  Matthias Freytag,  Peter G. Jones,  Matthias Tamm|2019|Organometallics|38|4351 |doi:10.1021/acs.organomet.9b00606
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc238cd5
title: CCDC 1944456: Experimental Crystal Structure Determination

description: Related Article: Sabrina Tröndle,  Thomas Bannenberg,  Matthias Freytag,  Peter G. Jones,  Matthias Tamm|2019|Organometallics|38|4351 |doi:10.1021/acs.organomet.9b00606
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc238cf6
title: CCDC 1944457: Experimental Crystal Structure Determination

description: Related Article: Sabrina Tröndle,  Thomas Bannenberg,  Matthias Freytag,  Peter G. Jones,  Matthias Tamm|2019|Organometallics|38|4351 |doi:10.1021/acs.organomet.9b00606
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc238cg7
title: CCDC 1944458: Experimental Crystal Structure Determination

description: Related Article: Sabrina Tröndle,  Thomas Bannenberg,  Matthias Freytag,  Peter G. Jones,  Matthias Tamm|2019|Organometallics|38|4351 |doi:10.1021/acs.organomet.9b00606
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc238ch8
title: CCDC 1944459: Experimental Crystal Structure Determination

description: Related Article: Sabrina Tröndle,  Thomas Bannenberg,  Matthias Freytag,  Peter G. Jones,  Matthias Tamm|2019|Organometallics|38|4351 |doi:10.1021/acs.organomet.9b00606
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc238cj9
title: CCDC 1944460: Experimental Crystal Structure Determination

description: Related Article: Sabrina Tröndle,  Thomas Bannenberg,  Matthias Freytag,  Peter G. Jones,  Matthias Tamm|2019|Organometallics|38|4351 |doi:10.1021/acs.organomet.9b00606
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc238cmd
title: CCDC 1944463: Experimental Crystal Structure Determination

description: Related Article: Maxime De Abreu,  Mohamed Selkti,  Philippe Belmont,  Etienne Brachet|2020|Adv.Synth.Catal.|362|2216|doi:10.1002/adsc.202000018
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc238cnf
title: CCDC 1944464: Experimental Crystal Structure Determination

description: Related Article: Maxime De Abreu,  Mohamed Selkti,  Philippe Belmont,  Etienne Brachet|2020|Adv.Synth.Catal.|362|2216|doi:10.1002/adsc.202000018
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc238ctl
title: CCDC 1944469: Experimental Crystal Structure Determination

description: Related Article: Hui-Xian Chen,  Chun-Yu Liu,  Xuan Zhou,  Min-Min Chen,  Chun-Yan Ni,  Jian-Ping Lang|2019|Wuji Huaxue Xuebao|35|2038|doi:10.11862/CJIC.2019.228
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc238cvm
title: CCDC 1944470: Experimental Crystal Structure Determination

description: Related Article: Hui-Xian Chen,  Chun-Yu Liu,  Xuan Zhou,  Min-Min Chen,  Chun-Yan Ni,  Jian-Ping Lang|2019|Wuji Huaxue Xuebao|35|2038|doi:10.11862/CJIC.2019.228
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.