9 research outputs found
BgN-Score and BsN-Score: Bagging and boosting based ensemble neural networks scoring functions for accurate binding affinity prediction of protein-ligand complexes
- Author
- A Krammer
- AD Favia
- AN Jain
- D Steinberg
- D Winkler
- D-S Cao
- DK Gehlhaar
- FH Allen
- G Cybenko
- G Jones
- G Schneider
- GL Warren
- H Gohlke
- HFG Velec
- HJ Bohm
- HM Ashtawy
- HM Ashtawy
- HM Berman
- Hossam M Ashtawy
- I Muegge
- JD Durrant
- JH Friedman
- JP Overington
- K Hornik
- KT Simons
- L Breiman
- L Douali
- M Cases
- M Stinchcombe
- MD Eldridge
- Nihar R Mahapatra
- PJ Ballester
- R Wang
- R Wang
- R Wang
- RA Friesner
- RA Friesner
- RD Head
- S So
- T Cheng
- TJA Ewing
- Tripos Inc
- V Schnecke
- W Mooij
- X Fradera
- Publication venue
- 'Springer Science and Business Media LLC'
- Publication date
- Field of study
Small Molecule Crystal Structures in Drug Discovery
- Author
- Publication venue
- 'Springer Science and Business Media LLC'
- Publication date
- Field of study
Machine-learning scoring functions for identifying native poses of ligands docked to known and novel proteins
- Author
- A Oda
- AN Jain
- BioSolveIT
- C Venkatachalam
- D Plewczynski
- DK Gehlhaar
- E Dimitriadou
- G Jones
- G Ridgeway
- H Gohlke
- HFG Velec
- HM Ashtawy
- HM Ashtawy
- HM Berman
- Hossam M Ashtawy
- Inc. A.S
- Inc. T
- JP Overington
- KSK Hechenbichler
- L Breiman
- L Schrödinger
- M Rarey
- Nihar R Mahapatra
- PD Lyne
- PJ Ballester
- PJ Ballester
- R Wang
- R Wang
- T Cheng
- T Hastie
- T Madden
- TH Stephen Milborrow
- TJA Ewing
- V Schnecke
- W Mooij
- Publication venue
- 'Springer Science and Business Media LLC'
- Publication date
- Field of study
DLIGAND2: an improved knowledge-based energy function for protein–ligand interactions using the distance-scaled, finite, ideal-gas reference state
- Author
- A Manglik
- AF Martin
- AN Singh
- B Xu
- BA Grzybowski
- C Wang
- C Zhang
- CW Murray
- G Neudert
- GB Li
- GM Morris
- H Li
- H Sun
- H Zhao
- H Zhao
- H Zhao
- H Zhao
- H Zhou
- HA Carlson
- HFG Velec
- Hui Yan
- Huiying Zhao
- J Aqvist
- J Gabel
- J Hanson
- J Liu
- Jiahui Li
- JM Yang
- KR Valasani
- L Folkman
- L Jiang
- L Li
- M Baek
- M WĂłjcikowski
- MD Eldridge
- MM Mysinger
- MR Bauer
- O Trott
- Pin Chen
- PJ Ballester
- PJ Ballester
- R Wang
- R Wang
- RA Friesner
- RS DeWitte
- S Huang
- S Huang
- S Huang
- S Ruizcarmona
- SF Altschul
- T Debroise
- T Hou
- T Hou
- T Litfin
- TA Halgren
- WH Shin
- WTM Mooij
- Y Li
- Y Li
- Y Yang
- Y Yang
- Yaobin Ke
- Yaoqi Zhou
- Yuedong Yang
- Yunfei Du
- Yutong Lu
- Z Wang
- Publication venue
- 'Springer Science and Business Media LLC'
- Publication date
- Field of study
Mathematical deep learning for pose and binding affinity prediction and ranking in D3R Grand Challenges
- Author
- A Ahmed
- A Bavelas
- A Zomorodian
- AR Leach
- AR Ortiz
- B Baum
- B Liu
- B Wang
- D Bramer
- DD Nguyen
- Duc Duy Nguyen
- FN Novikov
- G Jones
- G Verkhivker
- GM Morris
- GM Sastry
- Guo-Wei Wei
- H Edelsbrunner
- H Edelsbrunner
- H Li
- HFG Velec
- HM Berman
- I Muegge
- J Bell
- J Liu
- Kedi Wu
- KL Xia
- KL Xia
- KL Xia
- LC Freeman
- M Gameiro
- MD Eldridge
- Menglun Wang
- MP Jacobson
- MP Jacobson
- NM O’Boyle
- O Trott
- P Frosini
- PM Kasson
- R Farid
- R Wang
- R Wang
- RA Friesner
- RT Kroemer
- S Yin
- Schrödinger LLC
- SL Dixon
- SL Dixon
- SP Borgatti
- SY Huang
- T Kaczynski
- W Sherman
- W Sherman
- Y Dabaghian
- Yin Cao
- Z Liu
- Z Ye
- Z Zheng
- Zixuan Cang
- ZX Cang
- ZX Cang
- ZX Cang
- ZX Cang
- Publication venue
- 'Springer Science and Business Media LLC'
- Publication date
- Field of study
Enhance the performance of current scoring functions with the aid of 3D protein-ligand interaction fingerprints
- Author
- A Anighoro
- A Anighoro
- AR Leach
- BK Shoichet
- C Bron
- C Da
- C McInnes
- CP Mpamhanga
- DB Kitchen
- G Jones
- G Marcou
- H Attias
- HFG Velec
- HJ Böhm
- HJ Wu
- HX Zhou
- I Antes
- I Muegge
- J Desaphy
- J Liu
- J Venhorst
- JF Kenney
- Jie Li
- Jie Liu
- K Kasahara
- L Peltason
- L Tan
- M Baroni
- M Coincon
- M McGann
- M Xue
- MD Kelly
- MHJ Seifert
- MHJ Seifert
- Minyi Su
- MK Gilson
- MK Gilson
- N Brooijmans
- O Korb
- P Kollman
- P Pfeffer
- P Willett
- PA Greenidge
- PA Kollman
- R Rajamani
- R Teramoto
- R Teramoto
- R Teramoto
- R Wang
- Renxiao Wang
- S Avram
- SC Brewerton
- SZ Grinter
- T Cheng
- T Cheng
- T Sato
- T Schulz-Gasch
- VI Perez-Nueno
- VV Rantanen
- WP Walters
- WTM Mooij
- Y Huang
- Y Li
- Yan Li
- Z Deng
- Z Liu
- Z Wang
- Zhihai Liu
- Publication venue
- 'Springer Science and Business Media LLC'
- Publication date
- Field of study
Pockets as structural descriptors of EGFR kinase conformations
- Author
- A Dixit
- A Gora
- A Kumar
- A Russo
- A Sali
- A Tramontano
- AM Monzon
- AP Kornev
- AP Kornev
- BR Baum
- C-H Yun
- C-J Tsai
- CC Valley
- CL Arteaga
- D Fabbro
- D Lupyan
- D Piovesan
- DJ Barlow
- DR Knighton
- DS Marks
- E Chovancova
- E Chovancova
- Freddie Salsbury
- G Verkhivker
- G Wei
- German Patricio Barletta
- GR Bickerton
- Gustavo Parisi
- H Cheng
- H-X Zhou
- HFG Velec
- HM Berman
- J Hu
- J Kuriyan
- J Schlessinger
- K Gunasekaran
- KA James
- KM Ferguson
- KS Gajiwala
- KS Gajiwala
- L Pravda
- LC James
- LF Ten Eyck
- LJ Kingsley
- M Berrera
- M Huse
- M Huse
- M Ikura
- M Kalia
- MA Hasenahuer
- MA Lemmon
- Marcia Anahi Hasenahuer
- MarĂa Silvina Fornasari
- MJ Landrum
- N Jura
- NI Lindeman
- NL Henry
- Q Wang
- R Roskoski Jr
- RK Kancha
- RSK Vijayan
- RSK Vijayan
- S Kumar
- S Kumar
- S Kumar
- S MĂĽller
- SA Forbes
- SA Forbes
- SA Forbes
- SA Forbes
- Sebastián Fernandez-Alberti
- SS Taylor
- T Margush
- V Le Guilloux
- W Hemmer
- W Liu
- X Zhang
- X Zhang
- Y Shan
- Z Zhang
- Publication venue
- 'Public Library of Science (PLoS)'
- Publication date
- Field of study
(How to) Profit from Molecular Dynamics-based Ensemble Docking
- Author
- A Bruno
- A May
- A Nicholls
- AE Eriksson
- AL Perryman
- AM Henzler
- AW Goetz
- B Honig
- B Kuhn
- BQ Wei
- C B-Rao
- CA Sotriffer
- CJ Tsai
- CJ Tsai
- CJ Vavricka
- CN Cavasotto
- CN Cavasotto
- D Rognan
- D Seeliger
- D Sivanesan
- DA Case
- DB Kitchen
- DD Boehr
- DD Boehr
- DE Koshland
- DJ Osguthorpe
- DR Roe
- E Perola
- E Stjernschantz
- EA Proctor
- ESD Bolstad
- F Jiang
- F Osterberg
- FL Gervasio
- G Bottegoni
- G Bottegoni
- GL Warren
- H Alonso
- H Claussen
- H Gohlke
- HA Carlson
- HA Carlson
- HA Carlson
- HB Broughton
- HFG Velec
- HG Wallnoefer
- HT Tran
- I Halperin
- I Luque
- ID Kuntz
- IW Davis
- J Aqvist
- J Flick
- J Kirchmair
- J Marelius
- J Meiler
- J-H Lin
- JA Feng
- JA McCammon
- JC Cole
- JD Durrant
- JE Fuchs
- JH Lin
- JL Klepeis
- JL Paulsen
- JM Wang
- JR Schames
- JS Mason
- JY Shao
- K Hinsen
- K Lindorff-Larsen
- KA Henzler-Wildman
- LS Cheng
- M Merski
- M Negri
- M Rueda
- M Totrov
- M Xu
- M Xu
- M Zacharias
- MA Lill
- MD Cummings
- MD Eldridge
- MD Mackey
- MO Kim
- MP Repasky
- N Ben Nasr
- N Metropolis
- N Okimoto
- O Korb
- O Korb
- O Trott
- P Cozzini
- P Labute
- Q Li
- R Abagyan
- R Abel
- RD Smith
- RE Amaro
- RJ Russell
- RMA Knegtel
- RS Armen
- RT Kroemer
- S Chaudhury
- S Cosconati
- S Fulle
- S Leis
- S Rudrawar
- S-Y Huang
- SE Nichols
- SE Nichols
- SJ Gamblin
- SL McGovern
- T Polgar
- U Borjesson
- U Grienke
- W Peterson
- W Sinko
- WC Still
- WL Jorgensen
- X Barril
- X Daura
- Y Sugita
- Publication venue
- 'Springer Science and Business Media LLC'
- Publication date
- Field of study
Receptor–ligand molecular docking
- Author
- A Gaulton
- A Kukol
- A Logean
- A Oda
- A Wallqvist
- AC Pierce
- AH Maghsoudi
- AM Ferrari
- AN Jain
- AN Jain
- AR Leach
- AS Smellie
- B Ma
- BA Luty
- BC Pearce
- BK Shoichet
- C B-Rao
- C Beier
- C Bissantz
- C Cavasotto
- C Forrey
- C Zhang
- C-Y Yang
- C-Y Yang
- CA Baxter
- CA Sotriffer
- Camila S. de MagalhĂŁes
- CJ Tsai
- CS MagalhĂŁes de
- D Lagorce
- D Plewczynski
- D Takaya
- DB Kokh
- DE Clark
- DE Clark
- DL Mobley
- DM KrĂĽger
- DR Houston
- DS Goodsell
- DW Miller
- E Gallicchio
- E Stjernschantz
- E Yuriev
- EM Novoa
- F Jiang
- FS Kuhl
- G Jones
- G Jones
- G Kar
- G Madhavi Sastry
- G Wu
- G-B Li
- GarcĂa
- GE Terp
- GM KeserĂ»
- GM Morris
- GM Morris
- GPA Vigers
- H Gutiérrez-de-Terán
- HA Carlson
- HFG Velec
- HJ Böhm
- HLN Amorim De
- I Kolossváry
- I Kolossváry
- I Muegge
- I-L Lu
- IR Craig
- Isabella A. Guedes
- J Apostolakis
- J Aqvist
- J Desmet
- J Flick
- J Meiler
- J Pei
- J Schlosser
- J Wang
- J Wang
- J Wang
- J Weber
- J-C Wang
- J-P Changeux
- J-Y Trosset
- JA Marsh
- JJ Irwin
- L Hong
- L Li
- L Schaffer
- Laurent E. Dardenne
- M Dietzen
- M Dunkel
- M Feher
- M Hao
- M Jacobsson
- M Mangoni
- M Nowosielski
- M Petukh
- M Rarey
- M Rarey
- M Rarey
- M Rueda
- M Rueda
- M Xue
- M Zacharias
- MA Lill
- MAC Neves
- MD Eldridge
- MD Miller
- MD Paulsen
- MHJ Seifert
- ML Teodoro
- ML Teodoro
- ML Verdonk
- ML Verdonk
- MW Chang
- MY Mizutani
- N Brooijmans
- N Brooijmans
- N Huang
- N Moitessier
- O Korb
- O Korb
- O Korb
- O Korb
- O Sperandio
- P Kolb
- P Ripphausen
- P Sokkar
- P Söderhjelm
- P Tuffery
- PA Kollman
- PA Rejto
- PJ Ballester
- PS Charifson
- PT Lang
- R Abagyan
- R Kim
- R Teramoto
- R Wang
- RA Friesner
- RA Friesner
- RM Knegtel
- RS Armen
- S-J Park
- S-Y Huang
- S-Y Huang
- SB Nabuurs
- SE Nichols
- SL Kinnings
- T Cheng
- T Cheng
- T Kalliokoski
- T Liu
- TA Halgren
- TJ Ewing
- TM Frimurer
- TN Doman
- V Schnecke
- V Stoll
- V Venkatraman
- W Sherman
- W Welch
- W-H Shin
- WF Azevedo De Jr
- Y Asses
- Y Li
- Y Li
- Y Nishibata
- Y Nishibata
- YC Martin
- Z Huang
- Z Yan
- Z Zsoldos
- Publication venue
- 'Springer Science and Business Media LLC'
- Publication date
- Field of study