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BioSolveITTutorials
Germany
Приєднався 10 кві 2012
Welcome to the BioSolveIT Tutorials channel!
Here, we will post videos about SeeSAR in general and other software we provide for efficient drug discovery: fragment-, structure and ligand-based design, de novo design etc.
We also cover events we host on our web site: webinars about our software, current topics from the world of drug discovery and other topics of general interest.
If you would like to know more about BioSolveIT, please visit our web site:
www.biosolveit.com
Inquiries, comments etc can also be sent to contact@biosolveit.de
Thanks for watching!
Here, we will post videos about SeeSAR in general and other software we provide for efficient drug discovery: fragment-, structure and ligand-based design, de novo design etc.
We also cover events we host on our web site: webinars about our software, current topics from the world of drug discovery and other topics of general interest.
If you would like to know more about BioSolveIT, please visit our web site:
www.biosolveit.com
Inquiries, comments etc can also be sent to contact@biosolveit.de
Thanks for watching!
What The Drug: Drug Discovery Live Stream
The first episode features PDB-ID 8QQG: BRAF in complex with exarafenib
Great minds do think alike. Or perhaps they don’t? What goes through the mind of a drug hunter when facing a new challenge?
In “What The Drug?!” we will dive into the thought processes, strategies, and problem-solving techniques of medicinal and computational chemists. The concept: No script. At the beginning of the session, a project is disclosed and its aims are defined. What follows is a freestyle design session where compound design decisions are commented on, providing insights into the creative and analytical processes that drive drug discovery. During the whole event, the viewers are openly invited to comment and share their input.
Anything can happen: Tasks such as “Design a nanomolar binder for target X” or “Suggest five novel scaffolds in compound Y” may arise. With the defined goal in mind, we will use BioSolveIT applications to creatively explore solutions from various angles, innovate compound design, and push the boundaries of what’s possible in drug discovery. Science coupled with ingenuity.
Great minds do think alike. Or perhaps they don’t? What goes through the mind of a drug hunter when facing a new challenge?
In “What The Drug?!” we will dive into the thought processes, strategies, and problem-solving techniques of medicinal and computational chemists. The concept: No script. At the beginning of the session, a project is disclosed and its aims are defined. What follows is a freestyle design session where compound design decisions are commented on, providing insights into the creative and analytical processes that drive drug discovery. During the whole event, the viewers are openly invited to comment and share their input.
Anything can happen: Tasks such as “Design a nanomolar binder for target X” or “Suggest five novel scaffolds in compound Y” may arise. With the defined goal in mind, we will use BioSolveIT applications to creatively explore solutions from various angles, innovate compound design, and push the boundaries of what’s possible in drug discovery. Science coupled with ingenuity.
Переглядів: 127
Відео
Introduction to infiniSee 6 ‘Echo’
Переглядів 2673 місяці тому
Completing the Trinity of Chemical Space Navigation: With the recent release of infiniSee 6 - code-name ‘Echo’ - BioSolveIT’s Chemical Space navigation platform receives its third search method to mine compounds of interest from ultra-large molecule collections. Drug discovery enthusiasts can now select between three modes to dive into Chemical Spaces: Scaffold Hopper, Analog Hunter, and Motif ...
Workshop Kinase Ligand Design
Переглядів 2904 місяці тому
Kinases stand out as a popular focus in drug development. Their popularity is evident from the numerous FDA approvals granted to compounds targeting these specific proteins. The associated design process often integrates computational approaches such as molecular modeling and structure-based drug design, reflecting the dynamic and evolving landscape of kinase-targeted drug development. This Bio...
AI in Drug Discovery: Revolution or Pandora’s Box?
Переглядів 2 тис.6 місяців тому
In the last decade, artificial intelligence (AI) and machine learning (ML) have become integral to every phase of the drug discovery process, firmly establishing themselves as key contributors to decision-making across the industry. Despite being hailed as “breakthroughs” expected to streamline processes and cut costs, skepticism regarding their actual impact is growing. While the seamless inte...
Introduction to SeeSAR: Drug Discovery with ‘Midas’
Переглядів 9608 місяців тому
In this BioSolveIT workshop, we embark on a journey into the world of the drug discovery dashboard SeeSAR: A cutting-edge tool that has undergone a remarkable power gain over the years. During this workshop, we will offer a comprehensive introduction to its various operational “modes”. Modes, pleasingly designed, cover a wide array of tasks such as molecule editing, docking, and target-ligand c...
The Chemical Library Space
Переглядів 1988 місяців тому
In this webinar, Dragos will introduce Chemical Library Spaces (CLS), featuring entire libraries as stand-alone objects; CLS are to support the management of a portfolio of libraries - just like Chemical Spaces are used to manage a portfolio of drug-like molecules. CLS rely on vectorial library representations obtained from Generative Topographic Mapping (GTM): GTMs are basically fuzzy-logics-e...
Drugathon 2023 Introduction
Переглядів 60511 місяців тому
Note: This year's Drugathon takes place on August 2nd (start 4 pm CEST) In this video, we share valuable insights on editing, designing, evolving, and enhancing your compound using BioSolveIT applications. You'll gain a fresh and captivating perspective on conducting drug discovery in the most innovative manner. The featured project introduces an exciting element: you can choose from a multitud...
Yes, You Should Use AI for MedicinalChemistry
Переглядів 76811 місяців тому
From DrugSpace 2023 "A Network of Possibilities" Speaker: Quentin Perron (Iktos) #MachineLearning #MedChem #CompChem #VirtualScreening #AI
Claw Machines for Exploding Chemical Spaces
Переглядів 19311 місяців тому
From DrugSpace 2023 "A Network of Possibilities" Speaker: Marcus Gastreich (BioSolveIT) #MachineLearning #MedChem #CompChem #VirtualScreening #AI
Making Virtual REAL: Creation and Use ofthe Giga-Scale Chemical Spaces
Переглядів 10811 місяців тому
From DrugSpace 2023 "A Network of Possibilities" Speaker: Yurii Moroz (ChemSpace) #MachineLearning #MedChem #CompChem #VirtualScreening #AI
An Efficient Graph Generative Model for Navigating Ultra-Large Combinatorial Synthesis Libraries
Переглядів 22311 місяців тому
From DrugSpace 2023 "A Network of Possibilities" Speaker: Henry van den Bedem (Atomwise) #MachineLearning #MedChem #CompChem #VirtualScreening #AI
Learning to Navigate Synthetically Accessible Chemical Space
Переглядів 21811 місяців тому
From DrugSpace 2023 "A Network of Possibilities" Speaker: Connor Coley (Massachusetts Institute of Technology) #MachineLearning #MedChem #CompChem #VirtualScreening #AI
AI-Accelerated Organic Synthesis
Переглядів 28811 місяців тому
From DrugSpace 2023 "A Network of Possibilities" Speaker: Philippe Schwaller (École Polytechnique Fédérale de Lausanne) #MachineLearning #MedChem #CompChem #VirtualScreening #AI
AI-Driven Mining of Accessible Chemical Spaces
Переглядів 19411 місяців тому
From DrugSpace 2023 "A Network of Possibilities" Speaker: Christoph Grebner (Sanofi) #MachineLearning #MedChem #CompChem #VirtualScreening #AI
Scalable and High-Throughput Deep Neural Virtual Screening
Переглядів 34711 місяців тому
From DrugSpace 2023 "A Network of Possibilities" Speaker: Nick Antonopoulos (DeepLab) #MachineLearning #MedChem #CompChem #VirtualScreening #AI
Molecular Fingerprint Screening in Trillion-Sized Chemical Spaces
Переглядів 1,3 тис.Рік тому
Molecular Fingerprint Screening in Trillion-Sized Chemical Spaces
Chemical Space Docking: Odyssey to Unlock Relevant Compounds
Переглядів 940Рік тому
Chemical Space Docking: Odyssey to Unlock Relevant Compounds
Integrated Strategy for Hit-to-Lead Optimization: The ‘DOTS’ approach
Переглядів 541Рік тому
Integrated Strategy for Hit-to-Lead Optimization: The ‘DOTS’ approach
From Understanding the Molecular Basis of Diseases to Drug Discovery Approaches
Переглядів 463Рік тому
From Understanding the Molecular Basis of Diseases to Drug Discovery Approaches
Rapid Hit and Hit-to-Lead Generation in Early Drug Discovery
Переглядів 657Рік тому
Rapid Hit and Hit-to-Lead Generation in Early Drug Discovery
Chemical Space Exploration: Smart Discovery of Novel Drug Candidates
Переглядів 652Рік тому
Chemical Space Exploration: Smart Discovery of Novel Drug Candidates
Unveiling Potential of DNA Polymerase III Inhibitors to Limit Helicobacter pylori
Переглядів 165Рік тому
Unveiling Potential of DNA Polymerase III Inhibitors to Limit Helicobacter pylori
Application of FastGrow to the Design and Synthesis of Drug Like Compounds
Переглядів 6202 роки тому
Application of FastGrow to the Design and Synthesis of Drug Like Compounds
A Step toward NRF2‐DNA Interaction Inhibitors by Fragment‐Based NMR Methods
Переглядів 2972 роки тому
A Step toward NRF2‐DNA Interaction Inhibitors by Fragment‐Based NMR Methods
Crystallographic Screening in FBDD: Application to the Phosphopantetheinyl Transferase
Переглядів 2022 роки тому
Crystallographic Screening in FBDD: Application to the Phosphopantetheinyl Transferase
Magic Rings: Navigation in the Ring Chemical Space Guided by the Bioactive Rings
Переглядів 2102 роки тому
Magic Rings: Navigation in the Ring Chemical Space Guided by the Bioactive Rings
Exploiting Fragment-Based Design in Anti-Infective Drug Discovery
Переглядів 5002 роки тому
Exploiting Fragment-Based Design in Anti-Infective Drug Discovery
Thanks for your nice explanation. It is really helpful for a beginner.
Very good！Thanks!
That's good webinar. Thnx
I have heard it is better to use APBS plug in rather than vacuum electrostatics can anyone tell me why?
Like si vienes por el Dr. Correa XD
Quien es el Dr Correa y que tiene que ver con el video?
Is the software free of cost?
No, it is not. But we have low prices for academics.
Hi Sir, how can I get to calculate the Ligand Efficiency and Binding Affinity?
Dear Stephen, please check the latest SeeSAR release tutorial and how to do in in SeeSAR 10 here: ua-cam.com/video/-OqB7VMJSWI/v-deo.html
thx
good work
is it possible to collaborate
Yes, in many ways. Please to to covid.postera.ai/covid or the forum discuss.postera.ai/c/covid to get in contact with the organisers.
is all code is open source ?
no, not all of it.
Great presentation and impressive work, would you please share the slides. Thanks
The speakers email address is shown in the slides. Please get in contact with him for that.
The process is not simple as well as the matters discussed within the video. Though many similarities exist between drug design and herbicide engineering, the essence of this process is quintessentially different for both of them, mainly owing to the different behavior of designed ligands in the first encounter with their target receptors. By and large, the video was absolutely informative and sharing such contents within the literature help agronomists to a better understanding of principle rules of herbicide design.
Are glycomimetics the same as thiosugars?
A thiosugar is a glycomimetic, but there a others: en.wikipedia.org/wiki/Glycomimetic
cool!
Thank you for this great webinar. What do you exactly mean by exit vector. Is it customizable in terms of length, for example if we interesting in a ligand scaffold to expand and explore a hydrophobic pocket in a protein? Can we do similar thing with RDkit? Best.
Dear Zapy, apologies for the very late reply. "Exit vector" is a cut bond with a directionality to define where a core is. For ex. A-B-C cut in the form of A -> B <- C-D means that B shall be replaced; however A -B -> C <- D means that C should be replaced. You can see that the "direction" of a cut is an important feature to have. What you refer to as "expand and explore" can be done indeed with an extension of the software; that's implemented in SeeSAR. We call it "growing", and it is part of SeeSAR's Inspirator. biosolveit.de/SeeSAR is the tool page, and here is a 60seconds movie: ua-cam.com/video/VRAOyA7rCFM/v-deo.html ReCore that Martin references here, is also included. We have free KNIME nodes for licensees; we are not aware of anything like that in RDkit. Thanks again and good luck!
It was a nice presentation,had i ever seen ... thank you sir
great sir
Thanks so much for this very informative webinar and for the valuable ideas mentioned
You are welcome! PLease stay tuned for more webinars to come!
Madam, Can I have you PPT at my inbox. ashfaqahmad82@hotmail.com
Hi Ashfaq, we have send you the slides.
Can you tell me how can I obtain LeadIT for MacOS, please? Thank you in advance
Please be so kind to write to support / @ / biosolveit.de for help here. We can help :)