Kashif Hussain
@kashif-786.bsky.social
Helping structural scientists to do their best work across drug discovery and design by giving computational chemists the tools and tips they need to discover drugs, develop materials, and break boundaries in science.
Reposted by Kashif Hussain
A new force field to produce predicted morphologies is now available through a @ukri.org project.
The CSD-OPCS16 force field, for VisualHabit within CSD-Particle, has parameters tuned to replicate crystal structures in the CSD.
🔗 www.ccdc.cam.ac.uk/solutions/whats-new
#CompChemSky
The CSD-OPCS16 force field, for VisualHabit within CSD-Particle, has parameters tuned to replicate crystal structures in the CSD.
🔗 www.ccdc.cam.ac.uk/solutions/whats-new
#CompChemSky
September 4, 2025 at 5:28 PM
A new force field to produce predicted morphologies is now available through a @ukri.org project.
The CSD-OPCS16 force field, for VisualHabit within CSD-Particle, has parameters tuned to replicate crystal structures in the CSD.
🔗 www.ccdc.cam.ac.uk/solutions/whats-new
#CompChemSky
The CSD-OPCS16 force field, for VisualHabit within CSD-Particle, has parameters tuned to replicate crystal structures in the CSD.
🔗 www.ccdc.cam.ac.uk/solutions/whats-new
#CompChemSky
Reposted by Kashif Hussain
In this recent @rsc.org Industrial Chemistry and Materials publication, researchers provide an outlook on the potential of Soft Porous Crystals (SPCs), particularly soft #MOFs, as well as the challenges involved in their practical use.
🔗 ccdc-info.com/426T3mT
#FunctionalMaterials
🔗 ccdc-info.com/426T3mT
#FunctionalMaterials
September 11, 2025 at 11:42 AM
In this recent @rsc.org Industrial Chemistry and Materials publication, researchers provide an outlook on the potential of Soft Porous Crystals (SPCs), particularly soft #MOFs, as well as the challenges involved in their practical use.
🔗 ccdc-info.com/426T3mT
#FunctionalMaterials
🔗 ccdc-info.com/426T3mT
#FunctionalMaterials
Reposted by Kashif Hussain
💡Informatics identified two new forms of Flunixin, later confirmed by lab work.
💻 The hydrogen bond propensity tool used is part of the wider Solid Form Health Check method.
📄Read the case study and paper here: ccdc-info.com/3I0vnte
#Pharmaceuticals #DrugDevelopment #CompChemSky
💻 The hydrogen bond propensity tool used is part of the wider Solid Form Health Check method.
📄Read the case study and paper here: ccdc-info.com/3I0vnte
#Pharmaceuticals #DrugDevelopment #CompChemSky
September 15, 2025 at 11:20 AM
💡Informatics identified two new forms of Flunixin, later confirmed by lab work.
💻 The hydrogen bond propensity tool used is part of the wider Solid Form Health Check method.
📄Read the case study and paper here: ccdc-info.com/3I0vnte
#Pharmaceuticals #DrugDevelopment #CompChemSky
💻 The hydrogen bond propensity tool used is part of the wider Solid Form Health Check method.
📄Read the case study and paper here: ccdc-info.com/3I0vnte
#Pharmaceuticals #DrugDevelopment #CompChemSky
Reposted by Kashif Hussain
If you’re curious about how crystal structures relate to particles and their chemical properties, join this free hands-on workshop!
Learn how to:
✔️use the Surface Analysis tool
✔️calculate Full Interaction Maps on surfaces
✔️use Mercury & CSD-Particle in your workflows
🔗 ccdc-info.com/45cy7wE
Learn how to:
✔️use the Surface Analysis tool
✔️calculate Full Interaction Maps on surfaces
✔️use Mercury & CSD-Particle in your workflows
🔗 ccdc-info.com/45cy7wE
September 16, 2025 at 2:39 PM
If you’re curious about how crystal structures relate to particles and their chemical properties, join this free hands-on workshop!
Learn how to:
✔️use the Surface Analysis tool
✔️calculate Full Interaction Maps on surfaces
✔️use Mercury & CSD-Particle in your workflows
🔗 ccdc-info.com/45cy7wE
Learn how to:
✔️use the Surface Analysis tool
✔️calculate Full Interaction Maps on surfaces
✔️use Mercury & CSD-Particle in your workflows
🔗 ccdc-info.com/45cy7wE
Do you regularly work with large and complex datasets?
If you are looking for more efficient ways to manipulate #data, don't miss our new how-to video to find out how to select and filter data in the Data Analysis module of Mercury.
📽️🔗 ccdc-info.com/4pyaCGy
#CrystalStructureData #CompChemSky
If you are looking for more efficient ways to manipulate #data, don't miss our new how-to video to find out how to select and filter data in the Data Analysis module of Mercury.
📽️🔗 ccdc-info.com/4pyaCGy
#CrystalStructureData #CompChemSky
September 19, 2025 at 2:40 PM
Reposted by Kashif Hussain
Do you regularly work with large and complex datasets?
If you are looking for more efficient ways to manipulate #data, don't miss our new how-to video to find out how to select and filter data in the Data Analysis module of Mercury.
📽️🔗 ccdc-info.com/4pyaCGy
#CrystalStructureData #CompChemSky
If you are looking for more efficient ways to manipulate #data, don't miss our new how-to video to find out how to select and filter data in the Data Analysis module of Mercury.
📽️🔗 ccdc-info.com/4pyaCGy
#CrystalStructureData #CompChemSky
September 18, 2025 at 1:17 PM
Do you regularly work with large and complex datasets?
If you are looking for more efficient ways to manipulate #data, don't miss our new how-to video to find out how to select and filter data in the Data Analysis module of Mercury.
📽️🔗 ccdc-info.com/4pyaCGy
#CrystalStructureData #CompChemSky
If you are looking for more efficient ways to manipulate #data, don't miss our new how-to video to find out how to select and filter data in the Data Analysis module of Mercury.
📽️🔗 ccdc-info.com/4pyaCGy
#CrystalStructureData #CompChemSky
Reposted by Kashif Hussain
🌟 Join Us for an Exciting Webinar: How to Match Powder Patterns to Crystal Structures! 🌟
📅 Date: Thursday, 23rd January 2025
⏰ Time: 4 PM (GMT) / 11 AM (ET)
👉 Register Now: www.linkedin.com/smart-links/...
📅 Date: Thursday, 23rd January 2025
⏰ Time: 4 PM (GMT) / 11 AM (ET)
👉 Register Now: www.linkedin.com/smart-links/...
www.linkedin.com
December 31, 2024 at 2:02 PM
🌟 Join Us for an Exciting Webinar: How to Match Powder Patterns to Crystal Structures! 🌟
📅 Date: Thursday, 23rd January 2025
⏰ Time: 4 PM (GMT) / 11 AM (ET)
👉 Register Now: www.linkedin.com/smart-links/...
📅 Date: Thursday, 23rd January 2025
⏰ Time: 4 PM (GMT) / 11 AM (ET)
👉 Register Now: www.linkedin.com/smart-links/...
Reposted by Kashif Hussain
Experimental Results + Solid Form Informatics = Lower Risks
Pfizer combined several techniques in this paper to fully understand the solid form selection of an MPO inhibitor candidate.
🔗 ccdc-info.com/4gHXeuz
#Pharmaceuticals #DrugDevelopment #Cheminformatics #ChemSky 🧪
Pfizer combined several techniques in this paper to fully understand the solid form selection of an MPO inhibitor candidate.
🔗 ccdc-info.com/4gHXeuz
#Pharmaceuticals #DrugDevelopment #Cheminformatics #ChemSky 🧪
January 7, 2025 at 3:51 PM
Interesting!
The synthesis of three N-heterocyclic carbene phosphinidene (NHCP) substituted chlorotetrylene dimers is reported in @angewandtechemie.bsky.social.
CSD Entry XUWVIY reveals the shortest P–Pb bond in a two‐coordinate system.
🔗 ccdc-info.com/3E22pqU
#FeaturedStructureFriday #CompChemSky
CSD Entry XUWVIY reveals the shortest P–Pb bond in a two‐coordinate system.
🔗 ccdc-info.com/3E22pqU
#FeaturedStructureFriday #CompChemSky
September 19, 2025 at 2:38 PM
Interesting!
Reposted by Kashif Hussain
The synthesis of three N-heterocyclic carbene phosphinidene (NHCP) substituted chlorotetrylene dimers is reported in @angewandtechemie.bsky.social.
CSD Entry XUWVIY reveals the shortest P–Pb bond in a two‐coordinate system.
🔗 ccdc-info.com/3E22pqU
#FeaturedStructureFriday #CompChemSky
CSD Entry XUWVIY reveals the shortest P–Pb bond in a two‐coordinate system.
🔗 ccdc-info.com/3E22pqU
#FeaturedStructureFriday #CompChemSky
April 18, 2025 at 1:31 PM
Reposted by Kashif Hussain
The first intermolecular lithium eta-2-alkene complexes have been reported in @jacs.acspublications.org.
The alkene ligands are displaced in cyclohexane to give the first intermolecular Li-alkane complex.
🔗 CSD entry: EKOWAG dx.doi.org/10.5517/ccdc...
#FeaturedStructureFriday #CompChemSky
The alkene ligands are displaced in cyclohexane to give the first intermolecular Li-alkane complex.
🔗 CSD entry: EKOWAG dx.doi.org/10.5517/ccdc...
#FeaturedStructureFriday #CompChemSky
September 19, 2025 at 11:04 AM
The first intermolecular lithium eta-2-alkene complexes have been reported in @jacs.acspublications.org.
The alkene ligands are displaced in cyclohexane to give the first intermolecular Li-alkane complex.
🔗 CSD entry: EKOWAG dx.doi.org/10.5517/ccdc...
#FeaturedStructureFriday #CompChemSky
The alkene ligands are displaced in cyclohexane to give the first intermolecular Li-alkane complex.
🔗 CSD entry: EKOWAG dx.doi.org/10.5517/ccdc...
#FeaturedStructureFriday #CompChemSky
Reposted by Kashif Hussain
💪The PROTAC Conformer Generator (PCG) uses the CSD Python API and the well-established CSD Conformer Generator.
🔭Incorporating CSD data proved essential for confirming the PCG’s robustness and accuracy across diverse systems.
🔗 ccdc-info.com/3JZvbep
#DrugDiscovery #CompChemSky
🔭Incorporating CSD data proved essential for confirming the PCG’s robustness and accuracy across diverse systems.
🔗 ccdc-info.com/3JZvbep
#DrugDiscovery #CompChemSky
September 17, 2025 at 10:35 AM
💪The PROTAC Conformer Generator (PCG) uses the CSD Python API and the well-established CSD Conformer Generator.
🔭Incorporating CSD data proved essential for confirming the PCG’s robustness and accuracy across diverse systems.
🔗 ccdc-info.com/3JZvbep
#DrugDiscovery #CompChemSky
🔭Incorporating CSD data proved essential for confirming the PCG’s robustness and accuracy across diverse systems.
🔗 ccdc-info.com/3JZvbep
#DrugDiscovery #CompChemSky
Reposted by Kashif Hussain
Of the 200 top-selling drugs in 2024, 50% are small-molecule drugs and 50% biological molecule drugs.
This blog takes a deeper dive into some of the top 10 with structures deposited in the Cambridge Structural Database (CSD).
🔗 ccdc-info.com/41rFgqA
#CompChemSky #Crystallography #DrugDiscovery
This blog takes a deeper dive into some of the top 10 with structures deposited in the Cambridge Structural Database (CSD).
🔗 ccdc-info.com/41rFgqA
#CompChemSky #Crystallography #DrugDiscovery
September 1, 2025 at 3:57 PM
Of the 200 top-selling drugs in 2024, 50% are small-molecule drugs and 50% biological molecule drugs.
This blog takes a deeper dive into some of the top 10 with structures deposited in the Cambridge Structural Database (CSD).
🔗 ccdc-info.com/41rFgqA
#CompChemSky #Crystallography #DrugDiscovery
This blog takes a deeper dive into some of the top 10 with structures deposited in the Cambridge Structural Database (CSD).
🔗 ccdc-info.com/41rFgqA
#CompChemSky #Crystallography #DrugDiscovery
Reposted by Kashif Hussain
Register for our upcoming virtual workshop to learn how to:
✔️Access the CSD subsets in ConQuest, Mercury, and the CSD Python API.
✔️Visualize porous materials effectively in Mercury.
✔️Analyse pore space in your structures using Pore Analyser.
Free to attend (spaces limited)🔗 ccdc-info.com/4fs4ACt
✔️Access the CSD subsets in ConQuest, Mercury, and the CSD Python API.
✔️Visualize porous materials effectively in Mercury.
✔️Analyse pore space in your structures using Pore Analyser.
Free to attend (spaces limited)🔗 ccdc-info.com/4fs4ACt
September 3, 2025 at 12:16 PM
Register for our upcoming virtual workshop to learn how to:
✔️Access the CSD subsets in ConQuest, Mercury, and the CSD Python API.
✔️Visualize porous materials effectively in Mercury.
✔️Analyse pore space in your structures using Pore Analyser.
Free to attend (spaces limited)🔗 ccdc-info.com/4fs4ACt
✔️Access the CSD subsets in ConQuest, Mercury, and the CSD Python API.
✔️Visualize porous materials effectively in Mercury.
✔️Analyse pore space in your structures using Pore Analyser.
Free to attend (spaces limited)🔗 ccdc-info.com/4fs4ACt
Reposted by Kashif Hussain
Even with the pouring rain yesterday, the room was packed for the #Cheminformatics meeting discussing recent innovations in #DrugDiscovery.
Thanks to everyone who joined us and the speakers, Son Ha from Johannes Gutenberg University, Mike Rea from IDEA Pharma, and Davit Rizhinashvili from Datagrok.
Thanks to everyone who joined us and the speakers, Son Ha from Johannes Gutenberg University, Mike Rea from IDEA Pharma, and Davit Rizhinashvili from Datagrok.
September 4, 2025 at 12:31 PM
Even with the pouring rain yesterday, the room was packed for the #Cheminformatics meeting discussing recent innovations in #DrugDiscovery.
Thanks to everyone who joined us and the speakers, Son Ha from Johannes Gutenberg University, Mike Rea from IDEA Pharma, and Davit Rizhinashvili from Datagrok.
Thanks to everyone who joined us and the speakers, Son Ha from Johannes Gutenberg University, Mike Rea from IDEA Pharma, and Davit Rizhinashvili from Datagrok.
Reposted by Kashif Hussain
📣Early bird registration for the Drug Hunters conference closes on Tuesday, 9th September!
Organized by the @sciupdate.bsky.social Young Chemists’ Panel, this year’s conference will cover #Cheminformatics, model building, and computationally driven #DrugDesign.
ccdc-info.com/41dhsXm
#CompChemSky
Organized by the @sciupdate.bsky.social Young Chemists’ Panel, this year’s conference will cover #Cheminformatics, model building, and computationally driven #DrugDesign.
ccdc-info.com/41dhsXm
#CompChemSky
September 5, 2025 at 1:08 PM
📣Early bird registration for the Drug Hunters conference closes on Tuesday, 9th September!
Organized by the @sciupdate.bsky.social Young Chemists’ Panel, this year’s conference will cover #Cheminformatics, model building, and computationally driven #DrugDesign.
ccdc-info.com/41dhsXm
#CompChemSky
Organized by the @sciupdate.bsky.social Young Chemists’ Panel, this year’s conference will cover #Cheminformatics, model building, and computationally driven #DrugDesign.
ccdc-info.com/41dhsXm
#CompChemSky
Reposted by Kashif Hussain
In @jacs.acspublications.org, an inverted singlet-triplet chiral dye.
Based on a heptazine core, this is the first example of single-molecule circularly polarized luminescence from a chiral dye.
🔗 CSD Entry OJEWAF: dx.doi.org/10.5517/ccdc...
#FeaturedStructureFriday #CompChemSky
Based on a heptazine core, this is the first example of single-molecule circularly polarized luminescence from a chiral dye.
🔗 CSD Entry OJEWAF: dx.doi.org/10.5517/ccdc...
#FeaturedStructureFriday #CompChemSky
September 5, 2025 at 4:19 PM
In @jacs.acspublications.org, an inverted singlet-triplet chiral dye.
Based on a heptazine core, this is the first example of single-molecule circularly polarized luminescence from a chiral dye.
🔗 CSD Entry OJEWAF: dx.doi.org/10.5517/ccdc...
#FeaturedStructureFriday #CompChemSky
Based on a heptazine core, this is the first example of single-molecule circularly polarized luminescence from a chiral dye.
🔗 CSD Entry OJEWAF: dx.doi.org/10.5517/ccdc...
#FeaturedStructureFriday #CompChemSky
Reposted by Kashif Hussain
The 13th Bologna’s convention on crystal forms isn’t just about sessions and panels. It’s about the conversations in the hallways, the sharing of ideas, and the relationships we build.
Thank you to the Molecular Crystal Engineering (MCE) group at @unibo.it for organizing!
🔗 ccdc-info.com/3HZeuzl
Thank you to the Molecular Crystal Engineering (MCE) group at @unibo.it for organizing!
🔗 ccdc-info.com/3HZeuzl
September 9, 2025 at 4:30 PM
The 13th Bologna’s convention on crystal forms isn’t just about sessions and panels. It’s about the conversations in the hallways, the sharing of ideas, and the relationships we build.
Thank you to the Molecular Crystal Engineering (MCE) group at @unibo.it for organizing!
🔗 ccdc-info.com/3HZeuzl
Thank you to the Molecular Crystal Engineering (MCE) group at @unibo.it for organizing!
🔗 ccdc-info.com/3HZeuzl
Reposted by Kashif Hussain
This guide presents preferred conformations of common drug design groups, based on millions of experimental observations.
The Mogul software evaluates individual bond angles, lengths, torsions, and conformations within any given structure using the CSD. #CompChemSky
🔗 ccdc-info.com/458tp1G
The Mogul software evaluates individual bond angles, lengths, torsions, and conformations within any given structure using the CSD. #CompChemSky
🔗 ccdc-info.com/458tp1G
September 8, 2025 at 11:31 AM
This guide presents preferred conformations of common drug design groups, based on millions of experimental observations.
The Mogul software evaluates individual bond angles, lengths, torsions, and conformations within any given structure using the CSD. #CompChemSky
🔗 ccdc-info.com/458tp1G
The Mogul software evaluates individual bond angles, lengths, torsions, and conformations within any given structure using the CSD. #CompChemSky
🔗 ccdc-info.com/458tp1G
Reposted by Kashif Hussain
The Cambridge Structural Database has been updated, adding 20,370 structures (22,998 new entries)!
🔗 This blog highlights a few examples from this update, including a stunning tetranuclear Ru cubane with three polymorphic forms ccdc-info.com/4mkyg7j 🤩
#Crystallography #CompChemSky
🔗 This blog highlights a few examples from this update, including a stunning tetranuclear Ru cubane with three polymorphic forms ccdc-info.com/4mkyg7j 🤩
#Crystallography #CompChemSky
August 18, 2025 at 10:53 AM
The Cambridge Structural Database has been updated, adding 20,370 structures (22,998 new entries)!
🔗 This blog highlights a few examples from this update, including a stunning tetranuclear Ru cubane with three polymorphic forms ccdc-info.com/4mkyg7j 🤩
#Crystallography #CompChemSky
🔗 This blog highlights a few examples from this update, including a stunning tetranuclear Ru cubane with three polymorphic forms ccdc-info.com/4mkyg7j 🤩
#Crystallography #CompChemSky
Reposted by Kashif Hussain
Thinking about jobs after studying chemistry? This panel breaks it down.
A careers advisor, a chemistry educator, a freelance science communicator, and a recent grad navigating the market will discuss the changing world of work for scientists.
ccdc-info.com/440Z8RH
#ChemistryJobs #iTeachChem
A careers advisor, a chemistry educator, a freelance science communicator, and a recent grad navigating the market will discuss the changing world of work for scientists.
ccdc-info.com/440Z8RH
#ChemistryJobs #iTeachChem
August 19, 2025 at 2:44 PM
Thinking about jobs after studying chemistry? This panel breaks it down.
A careers advisor, a chemistry educator, a freelance science communicator, and a recent grad navigating the market will discuss the changing world of work for scientists.
ccdc-info.com/440Z8RH
#ChemistryJobs #iTeachChem
A careers advisor, a chemistry educator, a freelance science communicator, and a recent grad navigating the market will discuss the changing world of work for scientists.
ccdc-info.com/440Z8RH
#ChemistryJobs #iTeachChem
Reposted by Kashif Hussain
🙌We are excited to attend ViCEPHEC2025 at the University of Liverpool and connect with chemistry educators from across the UK and Ireland.
⌛28-29 August 2025
Learn more and register: vicephec2025.weebly.com
#iTeachChem #ChemSky #ChemEd
⌛28-29 August 2025
Learn more and register: vicephec2025.weebly.com
#iTeachChem #ChemSky #ChemEd
August 20, 2025 at 3:22 PM
🙌We are excited to attend ViCEPHEC2025 at the University of Liverpool and connect with chemistry educators from across the UK and Ireland.
⌛28-29 August 2025
Learn more and register: vicephec2025.weebly.com
#iTeachChem #ChemSky #ChemEd
⌛28-29 August 2025
Learn more and register: vicephec2025.weebly.com
#iTeachChem #ChemSky #ChemEd
Reposted by Kashif Hussain
If you are in Poznan for #ECM35 and you are interested in crystallography teaching, come to St. John Cantius Senior High-School, where Max von Laue studied in 19th century. Demo sessions and hands-on- tutorials on crystallography for students and teachers. Info: gig03eca.wixsite.com/gig03eca/gig...
August 22, 2025 at 6:18 AM
If you are in Poznan for #ECM35 and you are interested in crystallography teaching, come to St. John Cantius Senior High-School, where Max von Laue studied in 19th century. Demo sessions and hands-on- tutorials on crystallography for students and teachers. Info: gig03eca.wixsite.com/gig03eca/gig...
Reposted by Kashif Hussain
Who else is at the #ECM35! 🙋♀️
There are many sessions where you can connect with the CCDC team, including at tomorrow's talk "Online learning with the Cambridge Structural Database (CSD)".
🔗 ccdc-info.com/3V0g0UB
🙌Plus, don't miss the #CSDLeaderboard throughout the week at our booth!
There are many sessions where you can connect with the CCDC team, including at tomorrow's talk "Online learning with the Cambridge Structural Database (CSD)".
🔗 ccdc-info.com/3V0g0UB
🙌Plus, don't miss the #CSDLeaderboard throughout the week at our booth!
August 25, 2025 at 12:27 PM
Who else is at the #ECM35! 🙋♀️
There are many sessions where you can connect with the CCDC team, including at tomorrow's talk "Online learning with the Cambridge Structural Database (CSD)".
🔗 ccdc-info.com/3V0g0UB
🙌Plus, don't miss the #CSDLeaderboard throughout the week at our booth!
There are many sessions where you can connect with the CCDC team, including at tomorrow's talk "Online learning with the Cambridge Structural Database (CSD)".
🔗 ccdc-info.com/3V0g0UB
🙌Plus, don't miss the #CSDLeaderboard throughout the week at our booth!
Reposted by Kashif Hussain
It was great to see so many of you attending today’s workshop on “Understanding Solid Forms with the CSD” at the #ECM35! If you’re interested in learning more about the CSD tools and CCDC software, don’t miss our autumn series of virtual workshops. Register here: www.ccdc.cam.ac.uk/community/ev...
August 25, 2025 at 3:39 PM
It was great to see so many of you attending today’s workshop on “Understanding Solid Forms with the CSD” at the #ECM35! If you’re interested in learning more about the CSD tools and CCDC software, don’t miss our autumn series of virtual workshops. Register here: www.ccdc.cam.ac.uk/community/ev...