webinars

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BioSolveIT offers webinars addressing the numerous challenges the pharmaceutical industry is facing. Participation is free.

Jul 27, 2017
webinar

complexes exhibiting σ-anion holes in SeeSAR
July 27, 2017
10:00 am PDT, 1:00 pm EDT, 19:00 CEST

keywords:
molecular interactions, medicinal chemistry, drug discovery, bio physics
software:
SeeSAR

σ-anion holes have gained a lot of recognition in the past 10 years, not least thanks to some halide-nucleophile interactions seeming to play an important role in the binding of a potential drug molecule to its target, increasing the binding affinity substantially.
While we cannot really explain the reason for this increased binding affinity, the pure existence of a σ-anion hole has been explained in great detail.
Being somewhat weaker than a typical hydrogen bond, the wide abundance of halide atoms in drugs gives the halide-nucleophile interaction increasingly more traction than 20 years ago.
In this BioSolveIT webinar, we will look at the σ-anion hole phenomenon in general, and will look at a few example complexes in SeeSAR. While this particular interaction is not part of the SeeSAR underlying HYDE scoring function (which calculates hydrogen bond energy and desolvation), the energetics of most of the example complexes seem to be clear, and analysis in SeeSAR is straightforward.

Jun 27, 2017
webinar

introduction to SeeSAR 6.0
June 27, 2017
7:00 am PDT, 10:00 am EDT, 16:00 CEST

keywords:
multi-protein handling, compound prioritization, ADMET properties
software:
SeeSAR

May 16, 2017
webinar

resolving the question of on- or off-target toxicity – a case study
May 16, 2017
10:00 am PDT, 1:00 pm EDT, 19:00 CEST

keywords:
toxicity

Mar 16, 2017
webinar

steering peptide therapeutics development to turn challenges into success
March 16, 2017
7:00 am PDT, 10:00 am EDT, 15:00 CET

keywords:
peptide design, diabetes, synthesis
software:
PepSee

Mar 01, 2017
webinar

structure-based discovery of new chemical scaffolds acting as p38α MAPK inhibitors
March 01, 2017
7:00 am PST, 10:00 am EST, 16:00 CET

keywords:
pipelining, chemical reactions, chemical space, virtual library, combinatorial chemistry

Jan 25, 2017
webinar

fragment-based drug discovery in an integrated informatics environment
January 25, 2017
7:00 am PST, 10:00 am EST, 16:00 CET

keywords:
fragment based discovery

Dec 08, 2016
webinar

early drug discovery experiences from a small biotech
December 08, 2016
6:00 am PST, 9:00 am EST, 15:00 CET

keywords:
drug design, cancer research, fragment-based design
software:
FTrees

Nov 23, 2016
webinar

structure-based design of riboswitch and kinase ligands
November 23, 2016
6:00 am PST, 9:00 am EST, 15:00 CET

keywords:
structure-based drug design, cancer research
software:
FlexX, SeeSAR

Oct 20, 2016
webinar

on the origins of three-dimensionality in drug-like molecules
October 20, 2016
8:00 am PDT, 11:00 am EDT, 17:00 CEST

keywords:
conformation, 2D/3D, drug discovery

Sep 15, 2016
webinar

computational design of Glycomimetic inhibitors — prospects and limitations
September 15, 2016
6:00 am PDT, 9:00 am EDT, 15:00 CEST

keywords:
sugar, mimetics, structure-based drug design
software:
SeeSAR, LeadIT

Aug 18, 2016
webinar

fragment space searches in pharmaceutical research
August 18, 2016
6:00 am PDT, 9:00 am EDT, 15:00 CEST

keywords:
chemical space, virtual library, combinatorial chemistry, drug discovery, application stories

Jul 19, 2016
webinar

Asia special: docking and scoring for beginners
July 19, 2016
1:00 am PDT, 4:00 am EDT, 10:00 CEST

keywords:
docking, scoring, ΔG, Free Energy, affinities, ligands, receptor, ADME
software:
LeadIT, SeeSAR

Jun 21, 2016
webinar

Bruton's Tyrosine Kinase inhibitors: two strategies showcased in SeeSAR
June 21, 2016
10:00 am PDT, 1:00 pm EDT, 19:00 CEST

keywords:
SAR exploration, lead optimization, compound prioritization
software:
SeeSAR

May 24, 2016
webinar

the power of linked open data — exploiting ligand-transporter interaction profiles
May 24, 2016
7:00 am PDT, 10:00 am EDT, 16:00 CEST

keywords:
Medicinal Chemistry, KNIME, ligand and structure based design

Apr 26, 2016
webinar

a strategy to combat multidrug-resistant bacteria
April 26, 2016
7:00 am PDT, 10:00 am EDT, 16:00 CEST

keywords:
multi-resistant bacteria, metallo-β-lactamases, assay development, physico-chemical property modeling
software:
SeeSAR

Mar 23, 2016
webinar

SeeSAR hands-on walkthrough
March 23, 2016
11:00 am PDT, 2:00 pm EDT, 19:00 CET

keywords:
Compound ideation and prioritization, ADMET properties, pipeline efficiency
software:
SeeSAR

Feb 23, 2016
webinar

de novo design in the synthetically accessible compounds universe
February 23, 2016
7:00 am PST, 10:00 am EST, 16:00 CET

keywords:
chemical reactions, chemical space, virtual library, combinatorial chemistry

Jan 12, 2016
webinar

SeeSAR as a tool for more efficient drug pipelining
January 12, 2016
10:00 am PST, 1:00 pm EST, 19:00 CET

keywords:
compound prioritization, ADMET properties, pipeline efficiency
software:
SeeSAR

Dec 08, 2015
webinar

guiding the design of HQ compounds: predictive ADME modeling and multi-parameter optimization
December 08, 2015
8:00 am PST, 11:00 am EST, 17:00 CET

keywords:
ADME/T, 2D/3D, properties, pre clinical
software:
StarDrop, SeeSAR

Nov 04, 2015
webinar

from peptide 2° structures to small molecule inhibitors: the Edelris Discovery ENgine (EDEN)
November 04, 2015
7:00 am PST, 10:00 am EST, 16:00 CET

keywords:
alpha-helix mimetics, rescaffolding, Edelris, EDEN, ReCore, FBLD, medicinal chemistry
software:
EDEN, ReCore

Oct 27, 2015
webinar

scaffold hopping in medicinal chemistry — applications using ReCore
October 27, 2015
10:00 am PDT, 1:00 pm EDT, 18:00 CET

keywords:
scaffold hopping, modeling, medicinal chemistry, lead optimization
software:
LeadIT, ReCore

Sep 17, 2015
webinar

proteins — from crystal structures to molecular design input
September 17, 2015
9:00 am PDT, 12:00 pm EDT, 18:00 CEST

keywords:
data preparation, modeling, structure-based drug design
software:
ProToss, ASCONA

Aug 11, 2015
webinar

visual and easy-to-use computer help for staying critical in structure-based design
August 11, 2015
7:00 am PDT, 10:00 am EDT, 16:00 CEST

keywords:
free energy calculation, crystallography, desolvation, SBDD / SBLD
software:
SeeSAR

Jul 08, 2015
webinar

surfing at the interface of chemistry and biology
July 08, 2015
6:00 am PDT, 9:00 am EDT, 15:00 CEST

keywords:
OpenPHACTS, ChEMBL, data integration, pharmacology

Jun 16, 2015
webinar

predicting binding affinity doesn't work — or does it?
June 16, 2015
10:00 am PDT, 1:00 pm EDT, 19:00 CEST

keywords:
binding affinity, scoring, visualization, x-ray crystal structures, PDB
software:
SeeSAR

May 19, 2015
webinar

better compounds faster? focused library design for the 21st century
May 19, 2015
6:30 am PDT, 9:30 am EDT, 15:30 CEST

keywords:
docking, scoring, library design

Apr 30, 2015
webinar

living a dream: in silico L.O. for MedChems
April 30, 2015
7:00 am PDT, 10:00 am EDT, 16:00 CEST

keywords:
lead optimization, ΔG, free energy, entropy, enthalpy, SBDD, torsions
software:
SeeSAR, HYDE

Mar 17, 2015
webinar

unravel the powers of virtual screening in Pipeline Pilot®
March 17, 2015
7:00 am PDT, 10:00 am EDT, 15:00 CET

keywords:
discovery workflow, SBDD, LBDD, FBDD, docking, similarity, compound prioritization

Mar 05, 2015
webinar

SeeSAR as a tool for compound prioritization
March 05, 2015
10:00 am PST, 1:00 pm EST, 19:00 CET

keywords:
efficiency, drug design, lead optimization, affinity, modern drug discovery, visualization
software:
SeeSAR

Jan 28, 2015
webinar

in silico methods in fragment-based drug design — a Protein Kinase B case study
January 28, 2015
10:00 am PST, 1:00 pm EST, 19:00 CET

keywords:
FBDD, hit discovery, hit-to-lead

Feb 20, 2014
webinar

from drug target to lead molecules: computational methods in fragment-based design
February 20, 2014
8:00 am PST, 11:00 am EST, 17:00 CET

keywords:
SBDD, LBDD, FBDD, hit discovery, hit-to-lead
software:
LeadIT (incl. ReCore, HYDE, FlexX), DoGSiteScorer

Feb 18, 2014
webinar

a sequel for beginners, part 2: ligand-based drug design — the basics
February 18, 2014
8:00 am PST, 11:00 am EST, 17:00 CET

keywords:
SBDD, LBDD, FBDD, ligand superposition, 3D alignment, synthesis, virtual chemistry

Feb 13, 2014
webinar

the best of all worlds — a drug discovery tool pipeline
February 13, 2014
8:00 am PST, 11:00 am EST, 17:00 CET

keywords:
discovery pipeline, Pipeline Pilot®, SBDD, LBDD, FBDD, virtual screening, molecular modeling

Feb 11, 2014
webinar

addressing the productivity problem in pharma
February 11, 2014
10:00 am PST, 1:00 pm EST, 19:00 CET

keywords:
productivity, innovation, CADD, medicinal chemistry, lead optimization, SBDD, LBDD, FBDD
software:
LeadIT (incl. ReCore, HYDE), PoseView

Dec 02, 2013
webinar

from drug target to lead molecules — computational solutions in translational research
December 02, 2013
8:00 am PST, 11:00 am EST, 17:00 CET

keywords:
translational research, target, hit to lead, lead optimization, actives, discovery, SBDD, LBDD, FBDD
software:
LeadIT (incl. ReCore, HYDE, FlexX), DoGSiteScorer

Nov 26, 2013
webinar

streamline your drug discovery process
November 26, 2013
8:00 am PST, 11:00 am EST, 17:00 CET

keywords:
drug discovery, KNIME®, discovery, workflow, pipeline, SBDD, LBDD, FBDD

Nov 21, 2013
webinar

a sequel for beginners, part 1: docking — the basics
November 21, 2013
8:00 am PST, 11:00 am EST, 17:00 CET

keywords:
drug hunting, docking, pose generation, SBDD, FBDD
software:
LeadIT (incl. FlexX), SeeSAR, PoseView

Nov 19, 2013
webinar

enhance productivity by engaging MedChem know-how early on in the CADD phase
November 19, 2013
10:00 am PST, 1:00 pm EST, 19:00 CET

keywords:
productivity, innovation, CADD, medicinal chemistry, lead optimization, SBDD, LBDD, FBDD
software:
LeadIT (incl. ReCore, HYDE), PoseView

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