16th German Conference on Cheminformatics and SAMPL Satellite Workshop - Virtual Edition

Scientific Programme

16th German Conference on Cheminformatics
Workshops

10.00 a.m.

Workshop I: Xemistry

Python Programming with the CACTVS Toolkit

W.-D. Ihlenfeldt, Glashütten/DE

11.00 a.m.

Workshop II: KNIME

Creating reusable interactive components for working with chemical data

G. Landrum, Zürich/CH

12.00 p.m.
Break

Lectures

12.50 p.m.
Welcome Address: Stefan Kast
01.00 p.m.
Non-additivity in public and inhouse data and its influence on machine learning performance

E. Nittinger, Gothenburg/SE , D. Gogishvili, Gothenburg/SE, C. Margreitter, Gothenburg/SE, C. Tyrchan, Gothenburg/SE

01.30 p.m.
Using Reduced Graphs to Aid Lead Optimisation Projects

J. E. Stacey, Sheffield/GB , V. J. Gillet, Sheffield/GB, S.D Pickett, Stevenage/GB

02.00 p.m.
SpaceLight: Topological Similarity Searching in Large Combinatorial Fragment Spaces

L. Bellmann, Hamburg/DE , M. Rarey, Hamburg/DE

Research Telegrams

02.30 p.m.
Towards Integrating Deep Generative Models with Structure-Based Design

M. Thomas, Cambridge/GB , R. Smith, Cambridge/GB, N. O, Cambridge/GB, C. De Graaf, Cambridge/GB, A. Bender, Cambridge/GB

02.45 p.m.
Extracting Interpretable Knowledge from Machine Learning QSAR/QSPR Predictors

W.-G. Bolick, Hamburg/DE , D. Kuhn, Darmstadt/DE, F. Rippmann, Darmstadt/DE, M. Rarey, Hamburg/DE

03.00 p.m.
Break

Research Telegrams

03.30 p.m.
FGVD: Public Structure Data for Fragment Growing Validation

P. Penner, Hamburg/DE , V. Martiny, Croissy/FR, A. Gohier, Croissy/FR, M. Gastreich, Sankt Augustin/DE, P. Ducrot, Croissy/FR, D. Brown, Croissy/FR, M. Rarey, Hamburg/DE

03.45 p.m.
ProCare – A Computer Vision Approach to Align Protein Cavities. Application to Fragment-Based Drug Design

M. Eguida, Strasbourg/FR , D. Rognan, Strasbourg/FR

Lecture

04.30 p.m.
Molecular Optimization by Capturing Chemist's Intuition Using Deep Neural Networks

J. He, Gothenburg/SE , H. You, Uppsala/SE, E. Sandström, Umeå/SE, E. Nittinger, Gothenburg/SE, E. Bjerrum, Gothenburg/SE, C. Tyrchan, Gothenburg/SE, W. Czechtizkyr, Gothenburg/SE, O. Engkvist, Gothenburg/SE

05.00 p.m.
Break

Parallel Flash Talk Sessions
Flash Talk Session A (Time Slot 1)

05.15 p.m.
A1
Ranking Molecules with Vanishing Kernels and a Single Parameter: Active Applicability Domain Included

F. Berenger, Iizuka/JP , Y. Yamanishi, Iizuka/JP

05.20 p.m.
A2
Same same but different: thermodynamic profiles of two almost identical kinase inhibitors

H. Vatheuer, Dortmund/DE , C. Ehrt, Hamburg/DE, M. Bührmann, Dortmund/DE, D. Rauh, Dortmund/DE, P. Czodrowski, Dortmund/DE

05.25 p.m.
A3
Let it flow: VSFlow as versatile open source tool for virtual screening

S. Jung, Dortmund/DE , P. Czodrowski, Dortmund/DE

05.30 p.m.
A4
Understanding the Influence of Stereochemistry on the Passive Membrane Permeability of Semi-Peptidic Macrocycles

B. Ries, Zürich/CH , T. Stadelmann, Zürich/CH, C. Comeau, Sherbroke/CA, E. Marsault, Sherbroke/CA, S. Riniker, Zürich/CH

05.35 p.m.
A5
Reaction Hunter - Application to DNA-Encoded Library Design

S. Chines, Dortmund/DE , C. Ehrt, Hamburg/DE, A. Brunschweiger, Dortmund/DE

05.40 p.m.
A6
Cryptic Pockets - Renin and Factor VIIa Revisited

L. Schulz, Frankfurt/DE , A. Mehdipour, Frankfurt/DE, G. Hummer, Frankfurt/DE

Flash Talk Session A (Time Slot 2)

05.45 p.m.
A1
Ranking Molecules with Vanishing Kernels and a Single Parameter: Active Applicability Domain Included

F. Berenger, Iizuka/JP , Y. Yamanishi, Iizuka/JP

05.50 p.m.
A2
Same same but different: thermodynamic profiles of two almost identical kinase inhibitors

H. Vatheuer, Dortmund/DE , C. Ehrt, Hamburg/DE, M. Bührmann, Dortmund/DE, D. Rauh, Dortmund/DE, P. Czodrowski, Dortmund/DE

05.55 p.m.
A3
Let it flow: VSFlow as versatile open source tool for virtual screening

S. Jung, Dortmund/DE , P. Czodrowski, Dortmund/DE

06.00 p.m.
A4
Understanding the Influence of Stereochemistry on the Passive Membrane Permeability of Semi-Peptidic Macrocycles

B. Ries, Zürich/CH , T. Stadelmann, Zürich/CH, C. Comeau, Sherbroke/CA, E. Marsault, Sherbroke/CA, S. Riniker, Zürich/CH

06.05 p.m.
A5
Reaction Hunter - Application to DNA-Encoded Library Design

S. Chines, Dortmund/DE , C. Ehrt, Hamburg/DE, A. Brunschweiger, Dortmund/DE

06.10 p.m.
A6
Cryptic Pockets - Renin and Factor VIIa Revisited

L. Schulz, Frankfurt/DE , A. Mehdipour, Frankfurt/DE, G. Hummer, Frankfurt/DE

Parallel Flash Talk Sessions
Flash Talk Session B (Time Slot 1)

05.15 p.m.
B1
Assessing the Performance of Mixed Strategies To Combine Lipophilic Molecular Similarity and Docking in Virtual Screening

E. Herrero, Barcelona/ES , J. Vázquez, Barcelona/ES, A. Herrero, Barcelona/ES, L. Campos, Barcelona/ES, E. Gibert, Barcelona/ES, A. Deplano, Barcelona/ES, J. Luque, Barcelona/ES

05.20 p.m.
B2
Using Domain-specific Fingerprints Generated Through Neural Networks to Enhance Ligand-based Virtual Screening

J. Menke, Münster/DE , O. Koch, Münster/DE

05.25 p.m.
B3
Molecular Design Using GraphINVENT

R. Mercado, Mölndal/SE

05.30 p.m.
B4
The Art of Deep Painting

A. Tandon, Dortmund/DE , A Pahl, Dortmund/DE, P Czodrowski, Dortmund/DE, H Waldmann, Dortmund/DE

05.35 p.m.
B5
Challenges and developments in reusable data preparation pipelines for computer-aided drug design studies

J. Rodríguez-Guerra, Berlin/DE , T. Kimber, Berlin/DE, J. Chodera, New York/US, A. Volkamer, Berlin/DE

05.40 p.m.
B6
In Silico Models to Predict the Disturbance of Thyroid Hormone Homeostasis

M. Garcia de Lomana, Ludwigshafen am Rhein/DE , A. G. Weber, Ludwigshafen am Rhein/DE, B. Birk, Ludwigshafen am Rhein/DE, R. Landsiedel, Ludwigshafen am Rhein/DE, J. Achenbach, Ludwigshafen am Rhein/DE, K.-J. Schleifer, Ludwigshafen am Rhein/DE, M. Mathea, Ludwigshafen am Rhein/DE, J. Kirchmair, Vienna/AT

Flash Talk Session B (Time Slot 2)

05.45 p.m.
B1
Assessing the Performance of Mixed Strategies To Combine Lipophilic Molecular Similarity and Docking in Virtual Screening

E. Herrero, Barcelona/ES , J. Vázquez, Barcelona/ES, A. Herrero, Barcelona/ES, L. Campos, Barcelona/ES, E. Gibert, Barcelona/ES, A. Deplano, Barcelona/ES, J. Luque, Barcelona/ES

05.50 p.m.
B2
Using Domain-specific Fingerprints Generated Through Neural Networks to Enhance Ligand-based Virtual Screening

J. Menke, Münster/DE , O. Koch, Münster/DE

05.55 p.m.
B3
Molecular Design Using GraphINVENT

R. Mercado, Mölndal/SE

06.00 p.m.
B4
The Art of Deep Painting

A. Tandon, Dortmund/DE , A Pahl, Dortmund/DE, P Czodrowski, Dortmund/DE, H Waldmann, Dortmund/DE

06.05 p.m.
B5
Challenges and developments in reusable data preparation pipelines for computer-aided drug design studies

J. Rodríguez-Guerra, Berlin/DE , T. Kimber, Berlin/DE, J. Chodera, New York/US, A. Volkamer, Berlin/DE

06.10 p.m.
B6
In Silico Models to Predict the Disturbance of Thyroid Hormone Homeostasis

M. Garcia de Lomana, Ludwigshafen am Rhein/DE , A. G. Weber, Ludwigshafen am Rhein/DE, B. Birk, Ludwigshafen am Rhein/DE, R. Landsiedel, Ludwigshafen am Rhein/DE, J. Achenbach, Ludwigshafen am Rhein/DE, K.-J. Schleifer, Ludwigshafen am Rhein/DE, M. Mathea, Ludwigshafen am Rhein/DE, J. Kirchmair, Vienna/AT

Parallel Flash Talk Sessions
Flash Talk Session C (Time Slot 1)

05.15 p.m.
C1
A new approach to SAXS/SANS curves calculations on proteins

A. Semenov, Saint-Petersburg/RU

05.20 p.m.
C2
Ab initio structural prediction of fungal effector proteins

Y. M. Mukuka, Perth/AU , L. Rozano, Perth/AU, R. L. Mancera, Perth/AU

05.25 p.m.
C3
Protonation State-Dependent Conductance from MD Simulations of a Small Viral K+ Ion Channel

L. Schumann, Dortmund/DE , M. Urban, Dortmund/DE, G. Thiel, Darmstadt/DE, S. M. Kast, Dortmund/DE

05.30 p.m.
C4
Comprehensive characterization of ligand unbinding mechanisms and kinetics for T4 lysozyme mutants using τRAMD

A. Nunes Alves, Heidelberg/DE , D. B. Kokh, Heidelberg/DE, R. C. Wade, Heidelberg/DE

05.35 p.m.
C5
The influence of the choice of force field on the characterisation on the monomeric form of rat and human islet amyloid polypeptide 

S. Moore, Perth/AU , E. Deplazes , Sydney/AU, R. Mancera, Perth/AU

05.40 p.m.
C6
Molecular simulations and enhanced sampling of the permeation of short peptides across a model of the skin barrier

L. Ruiz-Perez, Perth/AU , C. Martinotti, Perth/AU, E. Deplazes, Sydney/AU, R. Mancera, Perth/AU

Flash Talk Session C (Time Slot 2)

05.45 p.m.
C1
A new approach to SAXS/SANS curves calculations on proteins

A. Semenov, Saint-Petersburg/RU

05.50 p.m.
C2
Ab initio structural prediction of fungal effector proteins

Y. M. Mukuka, Perth/AU , L. Rozano, Perth/AU, R. L. Mancera, Perth/AU

05.55 p.m.
C3
Protonation State-Dependent Conductance from MD Simulations of a Small Viral K+ Ion Channel

L. Schumann, Dortmund/DE , M. Urban, Dortmund/DE, G. Thiel, Darmstadt/DE, S. M. Kast, Dortmund/DE

06.00 p.m.
C4
Comprehensive characterization of ligand unbinding mechanisms and kinetics for T4 lysozyme mutants using τRAMD

A. Nunes Alves, Heidelberg/DE , D. B. Kokh, Heidelberg/DE, R. C. Wade, Heidelberg/DE

06.05 p.m.
C5
The influence of the choice of force field on the characterisation on the monomeric form of rat and human islet amyloid polypeptide 

S. Moore, Perth/AU , E. Deplazes , Sydney/AU, R. Mancera, Perth/AU

06.10 p.m.
C6
Molecular simulations and enhanced sampling of the permeation of short peptides across a model of the skin barrier

L. Ruiz-Perez, Perth/AU , C. Martinotti, Perth/AU, E. Deplazes, Sydney/AU, R. Mancera, Perth/AU

Parallel Flash Talk Sessions
Flash Talk Session D (Time Slot 1)

05.15 p.m.
D1
Microsecond Molecular Dynamics Simulation for Investigating the Mechanism of Action of Oleuropein Aglycone as Amyloid β fibrils Disruptor

S. Brogi, Pisa/IT , V. Calderone, Pisa/IT

05.20 p.m.
D2
Computing Absolute Free Energy with Deep Generative Models

X. Ding, Cambridge/US , B. Zang, Cambridge/US

05.25 p.m.
D3
Analyzing Aggregated Biochemical Data in The Flavoprotein Database

E. Roberts, Ann Arbor/US , S. Heo, Ann Arbor/US, H. Huang, Wuhan/CL, J. Li, Ann Arbor/US, . O'Neil, Ann Arbor/US, B. Palfey, Ann Arbor/US

05.30 p.m.
D4
Chemical Data in Life Sciences R&D and the FAIR Principles

T. Dörner, Lörrach/DE , G. Blanke, Essen/DE, N. Lynch, Milton Keynes/GB

05.35 p.m.
D5
Sciflection repository: “FAIR” publication of chemical and spectroscopic data

M. Dyga, Bochum/DE , F. Rudolphi, Bad Vilbel/DE, L. Gooßen, Bochum/DE

05.40 p.m.
D6
A stability data set of ene reductases towards organic solvents and the computational analysis

F. A. Sorgenfrei, Graz/AT , S. Seemayer, Ludwigshafen/DE, F. Weissensteiner, Graz/AT, M. Zechner, Graz/AT, D. Schachtschabel, Ludwigshafen/DE, W. Kroutil, Graz/AT

Flash Talk Session D (Time Slot 2)

05.45 p.m.
D1
Microsecond Molecular Dynamics Simulation for Investigating the Mechanism of Action of Oleuropein Aglycone as Amyloid β fibrils Disruptor

S. Brogi, Pisa/IT , V. Calderone, Pisa/IT

05.50 p.m.
D2
Computing Absolute Free Energy with Deep Generative Models

X. Ding, Cambridge/US , B. Zang, Cambridge/US

05.55 p.m.
D3
Analyzing Aggregated Biochemical Data in The Flavoprotein Database

E. Roberts, Ann Arbor/US , S. Heo, Ann Arbor/US, H. Huang, Wuhan/CL, J. Li, Ann Arbor/US, . O'Neil, Ann Arbor/US, B. Palfey, Ann Arbor/US

06.00 p.m.
D4
Chemical Data in Life Sciences R&D and the FAIR Principles

T. Dörner, Lörrach/DE , G. Blanke, Essen/DE, N. Lynch, Milton Keynes/GB

06.05 p.m.
D5
Sciflection repository: “FAIR” publication of chemical and spectroscopic data

M. Dyga, Bochum/DE , F. Rudolphi, Bad Vilbel/DE, L. Gooßen, Bochum/DE

06.10 p.m.
D6
A stability data set of ene reductases towards organic solvents and the computational analysis

F. A. Sorgenfrei, Graz/AT , S. Seemayer, Ludwigshafen/DE, F. Weissensteiner, Graz/AT, M. Zechner, Graz/AT, D. Schachtschabel, Ludwigshafen/DE, W. Kroutil, Graz/AT

Parallel Flash Talk Sessions
Flash Talk Session E (Time Slot 1)

05.15 p.m.
E1
A QM/SQM Embedded Cluster RISM Approach for Predicting pH-Dependent Protonation States and EPR Parameters for Medium to Large Sized Molecules

L. Eisel, Dortmund/DE , S. M. Kast, Dortmund/DE

05.20 p.m.
E2
Unravelling the secrets of novel cyclic RGD peptides

D. C. Schröder, Bielefeld/DE , I. Kemker, Bielefeld/DE, A. Marion, Ankara/TR, N. Sewald, Bielefeld/DE

05.25 p.m.
E3
Mechanistic Investigation of the Nickel-Catalyzed Carbonylation of Alcohols

M. Menche, Heidelberg/DE

05.30 p.m.
E4
Modelling Epoxy Resins at the Molecular Scale: Liquid, Glassy and Fractured

C. R. Wick, Erlangen/DE , M. Livraghi, Erlangen/DE, D. Smith, Zagreb/HR, A.-S. Smith, Erlangen/DE

05.35 p.m.
E5
A molecular level look into deep eutectic solvents: Structure, interactions and microheterogeneity

V. Alizadeh, Bonn/DE , B. Kirchner, Bonn/DE

05.40 p.m.
E6
Computational modelling of structure and reaction pathway of benzylsuccinate synthase and other fumarate-adding enzymes

A. Sekuła, Krakow/PL , M. Szaleniec, Krakow/PL, J. Heider, Marburg/DE

Flash Talk Session E (Time Slot 2)

05.45 p.m.
E1
A QM/SQM Embedded Cluster RISM Approach for Predicting pH-Dependent Protonation States and EPR Parameters for Medium to Large Sized Molecules

L. Eisel, Dortmund/DE , S. M. Kast, Dortmund/DE

05.50 p.m.
E2
Unravelling the secrets of novel cyclic RGD peptides

D. C. Schröder, Bielefeld/DE , I. Kemker, Bielefeld/DE, A. Marion, Ankara/TR, N. Sewald, Bielefeld/DE

05.55 p.m.
E3
Mechanistic Investigation of the Nickel-Catalyzed Carbonylation of Alcohols

M. Menche, Heidelberg/DE

06.00 p.m.
E4
Modelling Epoxy Resins at the Molecular Scale: Liquid, Glassy and Fractured

C. R. Wick, Erlangen/DE , M. Livraghi, Erlangen/DE, D. Smith, Zagreb/HR, A.-S. Smith, Erlangen/DE

06.05 p.m.
E5
A molecular level look into deep eutectic solvents: Structure, interactions and microheterogeneity

V. Alizadeh, Bonn/DE , B. Kirchner, Bonn/DE

06.10 p.m.
E6
Computational modelling of structure and reaction pathway of benzylsuccinate synthase and other fumarate-adding enzymes

A. Sekuła, Krakow/PL , M. Szaleniec, Krakow/PL, J. Heider, Marburg/DE

06.15 p.m.
Open Jitsi Flash Discussion

Workshops

10.00 a.m.

Workshop III: OntoChem

SciWalker and SciWalker Studio - tools for chemistry focused semantic searching and data extraction

L. Weber, Halle/DE , C. Bobach, Halle/DE

11.00 a.m.

Workshop IV: Schrödinger

Ligand Designer - “Design Your Way”

D. Cappel, Mannheim/DE

12.00 p.m.
Break

Lectures

01.00 p.m.
Studying molecular recognition in protein-ligand complexes with the ratio of frequencies framework

A. Tosstorff, Basel/CH , J. Cole, Cambridge/GB, R. Taylor, Cambridge/GB, B. Kuhn, Basel/CH

01.30 p.m.
Accounting for the Central Role of Interfacial Water in Protein-Ligand Binding Free Energy Calculations

I. Ben-Shalom, San Diego/US , Z. Lin, Boston/US, C. Lin, Boston/US, W. Sherman, Boston/US, M. Gilson, San Diego/US

02.00 p.m.
Prediction of absolute association and dissociation rates of protein-ligand complexes on multisecond timescales

S. Wolf, Freiburg/DE , B. Lickert, Freiburg/DE, S. Bray, Freiburg/DE, G. Stock, Freiburg/DE

Research Telegrams

02.30 p.m.
KinFragLib: Exploring the kinase inhibitor space using subpocket-focused fragmentation and recombination

D. Sydow, Berlin/DE , P. Schmiel, Berlin/DE, J. Mortier, Berlin/DE, A. Volkamer, Berlin/DE

02.45 p.m.
Open source application for small molecule pKa predictions

M. Baltruschat, Dortmund/DE , D. Bushiri, Dortmund/DE, E. Tapavicza, Long Beach/US, P. Czodrowski, Dortmund/DE

03.00 p.m.
Break

Lecture

03.30 p.m.
Combining Machine Learning and Molecular Dynamics to Predict P-Glycoprotein Substrates

C. Esposito, Zurich/CH , S. Wang, Zurich/CH, U. Lande, Wiesbaden/DE, F. Oellien, Wiesbaden/DE, S. Riniker, Zurich/CH

Short Talks

04.00 p.m.
Large scale benchmarking the prospective accuracy of protein-ligand free energy calculations

D. F. Hahn, Beerse/BE , G. J. Tresadern, Beerse/BE, D. L. Mobley, Irvine/US

04.15 p.m.
Guest transport in energy materials: how simulations and data-inspired approaches shape theory

N. E. R. Zimmermann, Hamburg/DE

Research Telegrams

04.30 p.m.
Using imputation to predict toxicity in sparse data

M. Walter, Sheffield/GB , V. J. Gillet, Sheffield/GB, A. de la Vega de León, Sheffield/GB, S. J. Webb, Leeds/GB

04.45 p.m.
Machine learning for metalloprotein simulations: development of a hybrid NN/MM approach

B. Lier, Vienna/AT , P. Poliak, Vienna/AT, J. Westermayr, Vienna/AT, P. Marquetand, Vienna/AT, C. Oostenbrink, Vienna/AT

CIC Award Session

05.00 p.m.
CIC-Award for Computational Chemistry

Workshop

11.00 a.m.

Workshop V: Chemical Computing Group

The Application of Docking, Fragment Replacement, 3D Virtual Library Enumeration and Protein Family Analysis to Structure-Based Drug Design

F. Trasischker, Cambridge/GB

12.00 p.m.
Break

SAMPL Short Talks

12.50 p.m.
Welcome Address: David Mobley, Stefan Kast
01.00 p.m.
SAMPL7/8 Host-Guest Challenge Overview

M. Amezcua, Irvine/US

01.15 p.m.
Host-Guest Binding Prediction by Molecular Mechanics Possion-Boltzmann and Generalized Born Surface Area Solvation Approaches

Y. Eken, East Lansing/US

SAMPL Lectures

01.30 p.m.
Highlights from recent SAMPL participations

B. I. Iorga, Gif-sur-Yvette/FR , H. Nedev, Gif-sur-Yvette/FR, S. Fan, Tempe/AZ/US, I. M. Kenney, Tempe/AZ/US, O. Beckstein, Tempe/AZ/US

02.00 p.m.
SAMPL7 blind predictions using nonequilibrium alchemical approaches

P. Procacci, Firenze/IT , G. Guarnieri, Portici (NA)/IT

02.30 p.m.
SAMPL + NFDI4Chem = EuroSAMPL

P. Czodrowski, Dortmund/DE , S. Jung, Dortmund/DE

03.00 p.m.
Break

SAMPL Lectures

03.30 p.m.
Blinded virtual screening and pose prediction analysis of a challenging protein-fragment crystallographic dataset 

H. Grosjean, Oxford/GB , F. von Delft, Oxford/GB, P.C. Biggin, Oxford/GB

04.00 p.m.
An Overview of the SAMPL Project with Highlights from the SAMPL7 Physical Properties Challenge

D. L. Mobley, Irvine/US , T. D. Bergazin, Irvine/US, M. Amezcua, Irvine/US

04.00 - 05.00 p.m.
Open Jitsi Poster Discussion

P1           
Application of a forward and reversed average convergence analysis in the SAMPL6-logP blind prediction challenge
S. Fan, Tempe/US, B. I. Iorga, Gif-sur-Yvette/FR, O. Beckstein, Tempe/US

P2           
Determining the Impact of the Initial Crystal Structure on Binding Free Energies: a High-Throughput Study
M. Suruzhon, Southampton/GB, M. Bodnarchuk, Cambridge/GB, A. Ciancetta, Nottingham/GB, R. Viner, Bracknell/GB, I. Wall, Stevenage/GB, J. Essex, Southampton/GB

P3           
ClassicalGSG: Prediction of logP using classical molecular dynamics atomic attributes and  Geometric Scattering for Graphs
N. Donyapour, East Lansing/US, A. Dickson, East Lansing/US

P4          
Predicting octanol/water partition coefficients using molecular simulation for the SAMPL7 challenge: comparing the use of neat and water saturated 1-octanol
A. Paluch, Oxford/US, S. Sabatino, Oxford/US

P5           
Stacking Gaussian processes to improve pKa predictions
R. Raddi, Philadelphia/US, V. Voelz, Philadelphia/US

P6
Testing automatic methods to predict free binding energy of Host-Guest complexes in SAMPL challenges
D. Serillon, Barcelona/ES, X. Barril, Barcelona/ES

P7
Standard state free energies, not pKas, are ideal for describing small molecule protonation and tautomeric states
M. R. Gunner, New York/US, Y. Zhang, New Xork/US, J.Mao, New York/US, T. Murakami, New York/US, A. S. Rustenburg, New York/US, M. Işık, New York/US, J. D. Chodera, New York/US

SAMPL Lecture

05.00 p.m.
Insights From Recent SAMPL logP Challenges

C. Loschen, Leverkusen/DE

SAMP Short Talks

05.30 p.m.
Energy-Entropy Molecular-Dynamics-Based Method to Calculate the Free Energy of Binding, logP, and More

R. Henchman, Manchester/GB

05.45 p.m.
Binding Free Energies for the SAMPL8 CB8 "Drugs of Abuse" Challenge from Umbrella Sampling Combined with Hamiltonian Replica Exchange

N. Hansen, Stuttgart/DE , D. Markthaler, Stuttgart/DE, H. Kraus, Stuttgart/DE

06.00 p.m.
Break

SAMPL Lectures

07.00 p.m.
Microstate transition vs. partition function calculation of macroscopic pKa values

S. M. Kast, Dortmund/DE , N. Tielker, Dortmund/DE, L. Eberlein, Dortmund/DE, C. Chodun, Dortmund/DE, S. Güssregen, Frankfurt/DE

07.30 p.m.
Automated High Throughput pKa and Distribution Coefficient Measurements of Pharmaceutical Compounds for SAMPL8 Blind Prediction Challenge

A. Nandkeolyar, Philadelphia/US , M. Bahr, Collegeville/US

08.00 p.m.
Predicting octanol/water partition coefficients and pKa for the SAMPL7 Challenge Using the SMD Solvation Model

A. Paluch, Oxford/US , S. Rodriguez, Santiago del Estero/AR, V. Tran, Oxford/US

08.30 p.m.
Proximal charge effects on guest binding to a non-polar pocket

B. C. Gibb, New Orleans/US

08.40 p.m.
Blinded Data Set for CB[8]•Drug Complexes for SAMPL8 and Potential Hosts for Future SAMPL Challenges

L. Isaacs, Maryland/US , S. Murkli, Maryland/US, J. Klemm, Maryland/US

08.50 p.m.
Experimental Characterization of the Association of Novel β-cyclodextrin Analogues and Two Guest Compounds

K. Kellett, Cambridge/GB , M. K. Gilson, San Diego/US

09.00 p.m.
Farewell:
David Mobley, Stefan Kast