MedChemica | 2015

MedChemica

Who are we, What do we do

Dec 2015

Al Dossetter, Ed Griffen, Andrew Leach, Ali Griffen, Shane Montague,

MedChemica | 2015

About Us Passionate about generating better decisions from data

Dr Andrew G. Leach Technical Director Liverpool John Moores 12 years experience Applied computational and medicinal chemistry

Dr Ed Griffen Technical Director 21 years experience Medicinal chemistry and large scale statistical analysis methods

Dr Al Dossetter Managing Director 17 years Medicinal chemistry and extensive cloud computing experience

Dr Ali Griffen Business Analyst PhD Fungal Vascular wilt disease 21 years experience Team leader bioscientist and biological data curation

Dr Shane Montague Lead Data Scientist PhD Computer Science 13 years experience Data science and information security

Dr Jia Wu Consultant Data Scientist PhD Machine Learning 12 years experience in data mining and machine learning. Projects in finance, energy and criminology.

MedChemica | 2015

Collaborators and Users

MedChemica | 2015

What we do

•  Handle large amounts (>1Tb/year) of company sensitive data –  confidentiality –  security

•  Model and analyze complex data types: data complicated by substantial experimental variation, categorical, “censored” –  Data cleanliness and validation –  non-parametric statistical methods

•  Apply leading edge computational and statistical methods –  scalable cloud solutions

•  Deep understanding of the biological data domain –  spot “data supply” issues –  vital to rationalize results – must “make sense” –  relating trends in data with underlying causality

ProprietyBluechipcompanydata

Largescalesta6s6calprocessing

Ac6onableknowledge

MedChemica | 2015

Roche Data

rule finder

Roche Database

Genentech Data

rule finder

Genentech Data

AZ Data

rule finder

AZ Database

Grand Rule Database

Grand Rule database Better medicinal chemistry by sharing knowledge not data & structures

MedChemica

Grand Rule Database

Grand Rule Database

Grand Rule Database

AZExploita6on

RocheExploita6on

GenentechExploita6on

Pharma 4 Data

rule finder

Pharma 4 Data

Grand Rule Database

Pharma4Exploita6on

Grand Rule Database

Pharma 5 Data

rule finder

Pharma 5 Data

Grand Rule Database

Pharma5Exploita6on

Grand Rule Database

MedChemica | 2015

MedChemica | 2015

Technologies and Capabilities Scalablesecureinfrastructure

Parallelhighperformancecompu6ng

“Bigdata”databases

Robustmodernsta6s6cs

Networkanalysis

•  nonparametriclinear&non-linearmodelling•  matchedpairanalysis•  neuralnetworkanalysis•  decisiontrees•  Bayesiannetworks

•  processmining•  6me-seriesanalysisandmul6-

objec6veop6misa6on•  networkanalysis&graphmining•  clustering

Analy&calapproaches

MedChemica | 2015

Better decisions by data analysis Clientproblem:howtofocusourchemicalcompoundsynthesisofcompoundswecansellasbeingmorelikelytohavean8-cancerac8vity(viakinaseinhibi8on)

Compound Data

Data clean

up

generate descriptors

Build & validate model

Model prioritises

Clientproposals

Clientplans

MedChemica | 2015

Understanding complex relationship networks

PPI network

Chughai

Boston_U

Jim_Naismith

U_o_St.Andrews

Arwen_Pearson

U_o_Leeds

Mike_Webb

Mike_McPerson

Peter_Stockley

Selicia

Michel_Aurrand-Lions CRC_Marseille

Ann_Morgan

U_o_Dundee

Damian_Crowther

U_o_Cambridge

Debbie_Smith

U_o_York

John_Porter

UCB

Peter_Johnson

VIB

GSK

Eng_Hui_Chew

N_U_Singapore

Elaine_Bignell

Imperial_College

U_o_Manchester

Charlotte_Deane

U_o_Oxford

Keith_Jones ICR

Roger_Griffin U_o_Newcastle

Dug_Fairlie

WEHI_Melbourne

Simon_Wagner

U_o_Leicester

Alastair_Parkes

Evotec

Anastasios_Karamaditris

Albert_Isidro_Llobet

Tao_Peng

Guangzhou_I_Biomedicine

Nature

Neil_Barry

U_o_Liverpool

U_o_Dublin

Andrew_Carnell

Igor_Barsukov

Lu-Yun_lian

U_o_Pittsburgh

Beatson

Angelo_Pugliese

Sam_Gellman

Alan_Saghatelian

John_Moore

Alessandro_Bisellow

U_o_Wisconsin

Paul_Wan

AstraZeneca

Jane_Withka

Pfizer

Julien_Michel

U_o_Edinburgh

U_o_Soton

Franca_Fraternali

Tony_Coolen

Keskin

Tony_NG

KCL

Anne_Ridley

Apiconisis

Miquel_Pons

U_o_Barcelona

Vernalis

Ian_Hardcastle

Chris_Johnson

Cornell_Med_Sch

Srinivasa_Marimganti Daiichi_Sankyo

Andrew_Turnbull CRT

Steve_East

Howard_Fearnhead

NUI_Galway

Gerard_Cagney

Johnson_Russell

Avacta

Craig_CrewsYale

Al_Dossetter

MedChemica

Justin_Bower

Graham_Simpson

Gordon_Saxty

Astex

Irene_Roberts

Jean-Claude_Guillemot

Aix-Marseille_U

Gavin_O'Mahony

Bruno_Canard

John_Schwabe

Sam_Thompson

Val_Bruton

MD_Anderson

Brendan_Orner

Michael_Stumpf

Ron_Jackson

Peter_Fischer

MedImmune

Hiroaki_Suga

U_o_Glasgow

U_o_California

Luc_Brunsveld

U_o_Eindhoven

Andy_Downes

Alessio_Ciulli

Andrew_Wilson

Sheena_Radford

Adrian_Whitehouse

Tomasini_ClaudiaAlex_Breeze

Thomas_Edwards

Adam_Nelson Stuart_Warriner

Paul_KoFerrigno

Steve_Homans

Alison_Ashcroft

Nick_Fletcher

Palma_Rocchi

Shiratori_Yasuhiko

Marko_Hyvonen

LMB

NCI

Sarah_Butcher

Andy_Pitt

Aston

Alicia_Higueruelo

Ali_Tavassoli

CRI

Mike_Waring

Andrew_Marsh

Donald_Singer

U_o_Warwick

Alison_Hulme

Peter_Stoilov

Matt_Jacobsen

UCSF

Darren_Tomlinson Simon_Davis

Ramzi_Aijan

Ray_Owens

Tobin_Owen Ian_Gould

Colin_Fishwick

Alan_Armstrong

Chin_Acad_Sci

Ted_Hupp

Michael_McPherson

QUBU_o_Bologna

U_West_Virginia

Corinne_Spickett

Kumlesh_Dev

Trinity_College_Dublin

Karolinska

Koc_University_Istambul

U_o_Tokyo

Wesley_Blackaby BioFocus

Bob_Carling

Simon_Pettit

Laval_U_Quebec

Royal_Vet_College

U_o_Aberystwyth

Frederique_Ponchel

Sarah_Harris

Annika_Bolind_Bagenholm

U_o_Nottingham

Alexander_Cameron

Stephen_Smith Stort_MC

Philippe_Roche

Caroline_Jefferies

Sonia_Longhi

Jin_Wang

Abbott

Terence_Rabbitts

Mairi_Sime

Mark_Searcey UEA

Roger_Lavesque

U_o_Aberdeen

GE_Healthcare

Thomas_Knowles

Derek_Barratt

Neil_Oldham

Richard_J_WardU_o_Sao_Paulo Marc_Ostermeier

Michalangelo_Campanella

U_o_Huddersfield

Giovanna_ZinzallaChun-wa_Chung

Rick_Cousins

Mike_Sternberg

Serge_Auvin IPSEN

Mark_Carr

Marcie_Glicksman

Harvard

Chris_Ullman

Isogenica

Tocris

Mire_Zloh

U_o_Herts

Uli_Schwarz-Linek

Ed_Griffen

Geoff_Holdgate

Denis_Shields

Niamh_Moran

Marc_Devocelle

UC_Dublin

Joseph_Sweeney

Mirela_Delibegovic

Pharminox

Lee_Roberts

Adrian_Whitty

U_o_Washington

John_Cooper

Peter_HendersonSo_Iwata

Diamond

Rudolf_Alleman U_o_Cardiff

Roy_Coll_Surg_Ireland

Julian_Hiscox

John_Barr

Inge_Van_Molle

Tim_Fagge

Etienne_Formstecher Hybrigenics

MRC

Michelle_ArkinKatherina_Akkasoglou

Barbara_Mrochowski

Marcos_Milla

Mike_Hann

Eddy_Littler Domainex

Alexander_Golovanov

Kevin_Embrey

Simak_Ali

Marc_Dumas

Tony_Wilkinson

David_Mann

James_MaddenAndrew_Jamieson

Changchun_IoAC

Rob_Harris

U_o_Birmingham

David_KlugCharles_Coombes

Michael_Schneider

Malcolm_Stevens

Matt_Gaunt

Robin_Leatherbarrow Ralph_Minter

Nick_Westwood

Kamyar_Afarinkia U_o_Bradford

U_o_Sussex

David_Baker

James_Davidson

Chris_AbellTom_Blundell

Luca_Pellegrini

Carol_Austin

David_Pryde

Rob_Felix

Terry_Baker

Ben_Allen E-Therapeutics

Richard_Aspinall Cranfield

Duncan_Gill

Andrew_Leach

John_Hopkins

James_Turner

John_Hayes

Stephen_Muench

Emanuele_Paci

Matthew_Selby

Screeningport

Andy_Merritt

MRCT

Nicola_Stonehouse

Ashok_Venkitaraman

Gurdyal_Besra

Tim_Bugg

David_Neal

Jody_Mason

U_o_Essex

Matt_Selby

Etienne_Decroly

Martin_Lowe

JT_Inc

Ed_Tate

Rita_Tewari

Tony_Holder

David_Spring

Laura_Itzhaki

Mike_Payne

David_Roper

Hiromasa_Hashimoto

Anja_Winter

Stephen_Prince

Gianni_Chessari

Sheraz_Gul

UCL

Xavier_Morelli

Jacques_Corbeil

Stefan_Arold

Mingdong_Huang

Geoff_Wells

Gary_Parkinson

Caroline_Low

Jonathan_Hollick

Simon_Ward

Jan_Steyaert

Narcis_Fernandez-Fuentes

Janssen

Murray_Stewart

Dave_Sheppard

Seema_Patel

Rob_Porter

Veronique_Barberousse

Stuart_Conway

Steve_Matthews

MedChemica | 2015

Actionable knowledge: key questions

•  What actions do you want to take from the

knowledge you gain?

•  Who will take them?

•  What’s the benefit to your organisation?