22-26 Sep
18-23 May
18-20 Mar
8-10 Jan
20-22 Nov
17 Oct
3 Oct
26-28 Sep
20-22 Sep
17-20 Sep
10-15 Sep
16-21 Jul
GRC CADD
5-7 Jul
6-7 Jun
13-16 Jun
5-8 Jun
14-16 May
3-7 May
27 Apr
26-29 Mar
265th ACS National Meeting & Exposition + BAGIM Presentation
22 Mar
8 Feb
9 Jan
05-07 Oct
04-05 Oct
26-30 Sep
11-14 Sep
04-08 Sep
30-31 Aug
10 Aug
07-12 Aug
19-21 Jun
09-10 Jun
24-25 May
08-10 May
04-05 May
18-21 Apr
27-29 Mar
19-20 Oct
27-29 Sep
13-17 Sep
13-15 Sep
29 Aug – 2 Sep
Mar
Enric Herrero (Pharmacelera)
Feb
Javier Vázquez (Pharmacelera)
Sep
Optimizing the choice of 3D query structures in ligand-based virtual screenings with PharmScreen
Giorgia Zaetta (Pharmacelera)
May
Reliability of the IEFPCM-MST Continuum Solvation Model in the SAMPL Blind Challenge
F. J. Luque (Univ. of Barcelona)
Sep
Molecular property prediction with accurate hydrophobicity descriptors
F. J. Luque (Univ. of Barcelona)
Increasing chemical diversity using ligand-based virtual screening with PharmScreen
F. Martin (Pharmacelera), A. Deplano (Pharmacelera), E. Herrero (Pharmacelera)
Jul
From simple solvation models to applications in target druggability and screening of drug-like compounds
E. Herrero (Pharmacelera)
Nov
Assessing the Performance of Mixed Strategies To Combine Lipophilic Molecular Similarity and Docking in Virtual Screening
J. Vazquez (Pharmacelera), A. Deplano (Pharmacelera), A. Herrero (Pharmacelera) E. Gibert (Pharmacelera), E. Herrero (Pharmacelera), F. J. Luque (Univ. of Barcelona)
Feb
Improving Virtual Screening by Combining Molecular Docking and Hydrophobic Profile Similarity
J. Vazquez (Pharmacelera), A. Deplano (Pharmacelera), A. Herrero (Pharmacelera), E. Gibert (Pharmacelera), E. Herrero (Pharmacelera), F. J. Luque (Univ. of Barcelona)
Mar
On the Usage of Novel Hydrophobic Molecular Fields for CADD
A. Deplano (Pharmacelera), O. Rey (Pharmacelera), J. Vazquez (Pharmacelera), A. Herrero (Pharmacelera), E. Gibert (Pharmacelera), E. Herrero (Pharmacelera), J. Luque (Univ. of Barcelona)
Nov
Field-based virtual screening: New trends to increase the chemical diversity of your leads
A. Deplano (Pharmacelera), J. Vazquez (Pharmacelera), A. Herrero (Pharmacelera), E. Gibert (Pharmacelera), E. Herrero (Pharmacelera), J. Luque (Univ. of Barcelona)
Sep
On the use of (qm) ief/pcm-mst-derived hydrophobic contributions as physicochemicaldescriptors in 3d-qsar: the pharmqsar approach
O. Rey (Pharmacelera), T. Ginex (Univ. of Barcelona), J. Vazquez (Pharmacelera), A. Deplano (Pharmacelera), A. Herrero (Pharmacelera), E. Gibert (Pharmacelera), E. Herrero (Pharmacelera), J. Luque (Univ. of Barcelona)
Field-based virtual screening: New trends to increase the chemical diversity of your leads
A. Deplano (Pharmacelera)
Mar
Field-based virtual screening: New trends to increase the chemical diversity of your leads
A. Deplano (Pharmacelera), E. Herrero (Pharmacelera)
Hydrophobic similarity between molecules: Application to three-dimensional molecular overlays with PharmScreen
J. Vazquez (Pharmacelera), A. Deplano (Pharmacelera), E. Herrero (Pharmacelera), E. Gibert (Pharmacelera), J. Luque (Univ. of Barcelona)
Hydrophobic similarity between molecules: Application to three-dimensional molecular overlays with PharmScreen
J. Vazquez (Pharmacelera), A. Deplano (Pharmacelera), E. Herrero (Pharmacelera), E. Gibert (Pharmacelera), J. Luque (Univ. of Barcelona)
Jun
From continuum solvation models to hydrophobic descriptors: Application to virtual screening of chemical databases with PharmScreen
J. Vazquez (Pharmacelera), A. Deplano (Pharmacelera), E. Herrero (Pharmacelera), E. Gibert (Pharmacelera), J. Luque (Univ. of Barcelona)
Oct
Conformation generation with RDKit: Comparative study and application reproducing bioactive overlays with PharmScreen
J. Vazquez (Pharmacelera), A. Deplano (Pharmacelera), E. Herrero (Pharmacelera), J. Luque (Univ. of Barcelona)
Select a webinar to send a request to watch it. You can also find more information about our webinars here.
with Fernando Martin (Pharmacelera) March 26th, 2024
with Enric Herrero (Pharmacelera) and Michael Thompson (Dynabind) June 28th, 2023
with Thijs Beuming (Latham BioPharm Group), Zara Sands (Confo Therapeutics), Javier Vazquez (Pharmacelera). June 22th, 2021
with Giorgia Zaetta (Pharmacelera). May 6th, 2021
with Marco de Vivo (IIT), Maria Laura Bolognesi (University of Bologna), Stephen Penrose (Anima Biotech). April 29th, 2021
with Henriëtte Willems (University of Cambridge), Paul Finn (Oxford Drug Design). Nov. 12th, 2020
with Enric Herrero (Pharmacelera). July 21st, 2020
with Eric Bacqué (Evotec), Santanu Datta (Bugworks), Marc Gitzinger (BioVersys). July 9th, 2020
Select a webinar to send a request to watch it. You can also find more information about our webinars here.
with Thijs Beuming (Latham BioPharm Group), Zara Sands (Confo Therapeutics), Javier Vazquez (Pharmacelera). June 22th, 2021
with Giorgia Zaetta (Pharmacelera). May 6th, 2021
with Marco de Vivo (IIT), Maria Laura Bolognesi (University of Bologna), Stephen Penrose (Anima Biotech). April 29th, 2021
with Henriëtte Willems (University of Cambridge), Paul Finn (Oxford Drug Design). Nov. 12th, 2020
with Enric Herrero (Pharmacelera). July 21st, 2020
with Eric Bacqué (Evotec), Santanu Datta (Bugworks), Marc Gitzinger (BioVersys). July 9th, 2020
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The ever-expanding chemical universe harbours trillions of synthesizable compounds, offering a wealth of novel and diverse possibilities. Accessing this uncharted territory is crucial, yet the immense computational demands make accurate exploration a formidable challenge. Innovative solutions are needed to efficiently navigate and mine this untapped space, ensuring both, accuracy and synthesizability, to fuel the future of drug discovery and development.
In this webinar, we will explore the exaSpace and demonstrate how our latest software solution exaScreen®, can mine the ultra-large chemical space. The software uses unique proprietary 3D molecular field descriptors derived from quantum mechanics approaches to screen billions of molecules, obtaining novel synthesizable and purchasable compounds, while using accurate methods and minimal computational resources.
Hit finding in drug discovery faces challenges in screening large chemical spaces. This talk provides an overview of advanced strategies to overcome these challenges, focusing on virtual exploration of chemical libraries, integration of DNA-encoded libraries (DELs), and the synergy of artificial intelligence (AI) techniques.
The talk begins by addressing the complexities of virtual screening in vast chemical spaces. Specific challenges with commercial libraries like Enamine REAL are discussed, including data handling, scalability, and compound synthesis feasibility. Pharmacelera’s exaScreen is presented as a solution that handles large libraries while preserving valuable binding information and chemical diversity through 3D methods. The talk then explores the utilization of DNA-encoded libraries in virtual screening. DELs enable parallel screening of numerous compounds by encoding each molecule with a unique DNA tag. They facilitate efficient exploration of chemical space and rapid synthesis and decoding of active compounds. DyNAbind’s modernized DEL platform is introduced, addressing limitations of traditional methods and expanding chemical space for hit identification in challenging systems.
The talk highlights the synergy between AI techniques and DELs in virtual screening. Machine learning algorithms, such as deep learning, leverage information from DELs to enhance compound prioritization. By training models on high-quality datasets derived from DEL screening campaigns, researchers can predict compound activity and select the most promising candidates for experimental validation. Integrating AI and DELs accelerates the drug discovery process, efficiently exploring chemical space and identifying lead molecules.
In conclusion, addressing challenges in virtual screening of large chemical spaces requires innovative approaches. This talk emphasizes methods for library exploration, the significance of DELs, and the successful combination of AI techniques with DELs.
With around 35% of approved drugs targeting 108 members of GPCRs, this protein family is probably one of the most interesting and challenging targets when designing new drugs that modulate the downstream processes regulated by these proteins.
This new session of PharmWebinars intends to show which are the current challenges and state-of-the-art computational approaches in this area. We have invited three excelent speakers to share how the face the design of new drugs against these complex systems and the challenges they encounter.
Phenotypic screening is used to identify substances that alter the phenotype of a cell or an organism. It has been a historical basis for the discovery of new drugs and in biological research and only after compounds were tested positive, biological targets are determined. While most drugs with novel mechanisms of action come from phenotypic screening, it is also of interest in the area of drug repositioning.
Assembling the best libraries and selecting the best computer-aided drug design (CADD) techniques are of paramount importance to maximize the probabilities to select the best candidate following a phenotypic screening strategy.
Ligand based techniques and Artificial Intelligence are the best approach to guide a phenotypic based drug discovery process from a rational point of view.
Henriette Willems, Senior Research Associate Computational Chemist at ALBORADA DDI at the University of Cambridge, shared her strategies for assembling an annotated library for phenotypic screening. Using specific metrics that helped define selective compounds, she was able to analyze public database to generate output data useful to rank the most active compounds in a meaningful way.
Paul Finn, CEO at Oxford Drug Design & Professorial and Research Fellow at the University of Buckingham, gave his insight on ligand-based tools and strategies for the analysis of phenotypic screening results. Depending on the composition of the screening library, clustering can help identify interesting chemotypes. Clustering and pharmacophore approaches can help SAR analysis whereas 3D ligand-based methods assess similarity of molecular shape, electrostatics and other properties. Therefore, traditional ligand-based computational approaches can be useful in analyzing phenotypic screening results.
The identification of the correct molecular library is crucial in a hit identification campaign. And the selection of the appropriate tool to explore the chemical diversity contained in this library is essential. And here it is where PharmScreen can help you.
Join Enric Herrero, CTO at Pharmacelera, and learn how PharmScreen, our proprietary virtual screening tool, can be used to mine the unexploited chemical space of your molecular libraries. Enric will show the technology capabilities with an antimicrobial discovery example.
The antimicrobial resistance (AMR) has been addressed already for several years with sustained promises of filling-in the pipeline of antibiotics with true innovative starting points and approaches.
The webinar intends to motivate a revision of the way we feed the research funnel with new ideas, new biology and new chemistry. In an open discussion, the scientists will share their experiences in antibiotic discovery and give their own view on the impact of the starting points and approaches on their achievements.