Who are we? What do we do? Why do we do it? How you can help!
MedChemica Who are we, What do we do
Transcript of MedChemica Who are we, What do we do
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
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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?