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Search Results - Ghanakota, Phani
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Driving Structure-Based Drug Discovery through Cosolvent Molecular Dynamics
by
Ghanakota, Phani
,
Carlson, Heather A
Published in
Journal of medicinal chemistry
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Large-Scale Validation of Mixed-Solvent Simulations to Assess Hotspots at Protein–Protein Interaction Interfaces
by
Ghanakota, Phani
,
van Vlijmen, Herman
,
Sherman, Woody
,
Beuming, Thijs
Published in
Journal of chemical information and modeling
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Identifying binding hot spots on protein surfaces by mixed‐solvent molecular dynamics: HIV‐1 protease as a test case
by
Ung, Peter M. U.
,
Ghanakota, Phani
,
Graham, Sarah E.
,
Lexa, Katrina W.
,
Carlson, Heather A.
,
McCammon, J.
Published in
Biopolymers
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Substrate-Competitive Activity-Based Profiling of Ester Prodrug Activating Enzymes
by
Xu, Hao
,
Majmudar, Jaimeen D
,
Davda, Dahvid
,
Ghanakota, Phani
,
Kim, Ki H
,
Carlson, Heather A
,
Showalter, Hollis D
,
Martin, Brent R
,
Amidon, Gordon L
Published in
Molecular pharmaceutics
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Moving Beyond Active-Site Detection: MixMD Applied to Allosteric Systems
by
Ghanakota, Phani
,
Carlson, Heather A
Published in
The journal of physical chemistry. B
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Combining Cloud-Based Free-Energy Calculations, Synthetically Aware Enumerations, and Goal-Directed Generative Machine Learning for Rapid Large-Scale Chemical Exploration and Optim...
by
Ghanakota, Phani
,
Bos, Pieter H
,
Konze, Kyle D
,
Staker, Joshua
,
Marques, Gabriel
,
Marshall, Kyle
,
Leswing, Karl
,
Abel, Robert
,
Bhat, Sathesh
Published in
Journal of chemical information and modeling
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Reliable and Accurate Solution to the Induced Fit Docking Problem for Protein–Ligand Binding
by
Miller, Edward B
,
Murphy, Robert B
,
Sindhikara, Daniel
,
Borrelli, Kenneth W
,
Grisewood, Matthew J
,
Ranalli, Fabio
,
Dixon, Steven L
,
Jerome, Steven
,
Boyles, Nicholas A
,
Day, Tyler
,
Ghanakota, Phani
,
Mondal, Sayan
,
Rafi, Salma B
,
Troast, Dawn M
,
Abel, Robert
,
Friesner, Richard A
Published in
Journal of chemical theory and computation
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Driving Structure-Based Drug Discovery through Cosolvent Molecular Dynamics: Miniperspective
by
Ghanakota, Phani
,
Carlson, Heather A
Published in
Journal of medicinal chemistry
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Comparing pharmacophore models derived from crystallography and NMR ensembles
by
Ghanakota, Phani
,
Carlson, Heather A.
Published in
Journal of computer-aided molecular design
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Free Energies and Entropies of Binding Sites Identified by MixMD Cosolvent Simulations
by
Ghanakota, Phani
,
DasGupta, Debarati
,
Carlson, Heather A
Published in
Journal of chemical information and modeling
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Discovery of a Potent and Selective Tyrosine Kinase 2 Inhibitor: TAK-279
by
Leit, Silvana
,
Greenwood, Jeremy
,
Carriero, Samantha
,
Mondal, Sayan
,
Abel, Robert
,
Ashwell, Mark
,
Blanchette, Heather
,
Boyles, Nicholas A.
,
Cartwright, Mark
,
Collis, Alan
,
Feng, Shulu
,
Ghanakota, Phani
,
Harriman, Geraldine C.
,
Hosagrahara, Vinayak
,
Kaila, Neelu
,
Kapeller, Rosanna
,
Rafi, Salma B.
,
Romero, Donna L.
,
Tarantino, Paul M.
,
Timaniya, Jignesh
,
Toms, Angela V.
,
Wester, Ronald T.
,
Westlin, William
,
Srivastava, Bhaskar
,
Miao, Wenyan
,
Tummino, Peter
,
McElwee, Joshua J.
,
Edmondson, Scott D.
,
Masse, Craig E.
Published in
Journal of medicinal chemistry
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Abstract 1277: Discovery of novel CDC7 inhibitors that disrupt cell cycle dynamics and show anti-proliferative effects in cancer cells
by
Tsvetkov, Lyuben
,
Levinson, Adam
,
Huang, Xianhai
,
Mondal, Sayan
,
Bell, Jeff
,
Tang, Lin
,
Pelletier, Robert
,
Dingley, Karen
,
Boyles, Nick
,
Elk, Jackson Chief
,
Frye, Leah
,
Futran, Alan
,
Ghanakota, Phani
,
Greenwood, Jeremy
,
Lai, George
,
Silvergleid, Sarah
,
Yin, Wu
,
Wright, Hamish
,
Akinsanya, Karen
,
Tang, Wayne
,
Jensen, Kristian
Published in
Cancer research (Chicago, Ill.)
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Chemical validation of a druggable site on Hsp27/HSPB1 using in silico solvent mapping and biophysical methods
by
Makley, Leah N.
,
Johnson, Oleta T.
,
Ghanakota, Phani
,
Rauch, Jennifer N.
,
Osborn, Delaney
,
Wu, Taia S.
,
Cierpicki, Tomasz
,
Carlson, Heather A.
,
Gestwicki, Jason E.
Published in
Bioorganic & medicinal chemistry
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Identifying Binding Hot Spots on Protein Surfaces by Mixed-Solvent MD: HIV-1 Protease as a Test Case
by
Ung, Peter M.-U.
,
Ghanakota, Phani
,
Graham, Sarah E.
,
Lexa, Katrina W.
,
Carlson, Heather A.
Published in
Biopolymers
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Noncovalent inhibitors reveal BTK gatekeeper and auto-inhibitory residues that control its transforming activity
by
Wang, Shenqiu
,
Mondal, Sayan
,
Zhao, Chunying
,
Berishaj, Marjan
,
Ghanakota, Phani
,
Batlevi, Connie Lee
,
Dogan, Ahmet
,
Seshan, Venkatraman E
,
Abel, Robert
,
Green, Michael R
,
Younes, Anas
,
Wendel, Hans-Guido
Published in
JCI insight
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