Events

Upcoming events

2022

07-12 Aug

09-10 Jun

08-10 May

Past events

2021

19-20 Oct

13-17 Sep

13-15 Sep

7 Sep

Upcoming talks

Past talks

2021

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)

2020

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)

2019

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)

2018

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)

2017

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)

Pharmwebinars

Select a webinar to send a request to watch it. You can also find more information about our webinars here.

Challenges in GPCR Drug Design

with Thijs Beuming (Latham BioPharm Group), Zara Sands (Confo Therapeutics), Javier Vazquez (Pharmacelera). June 22th, 2021

New frontiers in CNS - Session 2: Virtual Screening Case study for CNS

with Giorgia Zaetta (Pharmacelera). May 6th, 2021

New frontiers in CNS - Session 1: From target selection to small molecules design

with Marco de Vivo (IIT), Maria Laura Bolognesi (University of Bologna), Stephen Penrose (Anima Biotech). April 29th, 2021

In Silico Approaches To Phenotypic Assays

with Henriëtte Willems (University of Cambridge), Paul Finn (Oxford Drug Design). Nov. 12th, 2020

Increasing hit diversity with PharmScreen: A novel Virtual Screening approach. Antimicrobial discovery example

with Enric Herrero (Pharmacelera). July 21st, 2020

Antimicrobial Resistance Problem: Phenotypic vs. Target-Based Screening

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.

Challenges in GPCR Drug Design

with Thijs Beuming (Latham BioPharm Group), Zara Sands (Confo Therapeutics), Javier Vazquez (Pharmacelera). June 22th, 2021

New frontiers in CNS - Session 2: Virtual Screening Case study for CNS

with Giorgia Zaetta (Pharmacelera). May 6th, 2021

New frontiers in CNS - Session 1: From target selection to small molecules design

with Marco de Vivo (IIT), Maria Laura Bolognesi (University of Bologna), Stephen Penrose (Anima Biotech). April 29th, 2021

In Silico Approaches To Phenotypic Assays

with Henriëtte Willems (University of Cambridge), Paul Finn (Oxford Drug Design). Nov. 12th, 2020

Increasing hit diversity with PharmScreen: A novel Virtual Screening approach. Antimicrobial discovery example

with Enric Herrero (Pharmacelera). July 21st, 2020

Antimicrobial Resistance Problem: Phenotypic vs. Target-Based Screening

with Eric Bacqué (Evotec), Santanu Datta (Bugworks), Marc Gitzinger (BioVersys). July 9th, 2020

Challenges in GPCR Drug Design

Thijs Beuming (Latham BioPharm Group)
Zara Sands (Confo Therapeutics)
Javier Vázquez (Pharmacelera)

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.

New frontiers in CNS - Session 2: Virtual Screening Case study for CNS

Giorgia Zaetta (Pharmacelera)
In this case study for CNS, we present the power of PharmScreen to explore a dataset of compounds selected among inhibitors of Soluble Epoxide Hydrolase, a new target for relevant therapeutic strategy in Alzheimer Disease (AD). When dealing with CNS drug design, it is often difficult to rely on computational techniques in the early stages of drug discovery. Although the absence of defined target structures in protein misfolded related diseases (such as Parkinson and AD) is not a problem due to the ligand-based nature of PharmScreen ®.

New frontiers in CNS - Session 1: From target selection to small molecules design

Marco de Vivo (IIT)
Maria Laura Bolognesi (University of Bologna)
Stephen Penrose (Anima Biotech)
This first session will cover CNS challenges in drug discovery, showcasing medicinal and computational chemistry case studies, across a range of modalities and target classes, as well as covering more general topics of relevance to scientists. Focus will be on overcoming the most common issues when dealing with CNS drug design, and exploration of innovative and advanced scientific achievements in the treatment of neurological disorders.

In Silico Approaches To Phenotypic Assays

Henriëtte Willems (University of Cambridge)
Paul Finn (Oxford Drug Design)

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.

Increasing hit diversity with PharmScreen: A novel Virtual Screening approach. Antimicrobial discovery example

Enric Herrero (Pharmacelera)
Oscar Rey (Pharmacelera)

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.

Antimicrobial Resistance Problem: Phenotypic vs. Target-Based Screening

Enric Bacqué (Evotec)
Santanu Datta (Bugworks)
Marc Gitzinger (BioVersys)

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.

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