Alpesh MALDE (Alpeshkumar K MALDE)
Alpesh MALDE (Alpeshkumar K MALDE)
Verified email at griffith.edu.au - Homepage
Title
Cited by
Cited by
Year
An Automated force field Topology Builder (ATB) and repository: version 1.0
AK Malde, L Zuo, M Breeze, M Stroet, D Poger, PC Nair, C Oostenbrink, ...
Journal of Chemical Theory and Computation 7 (12), 4026-4037, 2011
8932011
Testing and validation of the Automated Topology Builder (ATB) version 2.0: prediction of hydration free enthalpies
KB Koziara, M Stroet, AK Malde, AE Mark
Journal of computer-aided molecular design 28 (3), 221-233, 2014
3112014
Synthesis, anti-tuberculosis activity, and 3D-QSAR study of 4-(adamantan-1-yl)-2-substituted quinolines
A Nayyar, V Monga, A Malde, E Coutinho, R Jain
Bioorganic & medicinal chemistry 15 (2), 626-640, 2007
1572007
Charge group partitioning in biomolecular simulation
S Canzar, M El-Kebir, R Pool, K Elbassioni, AK Malde, AE Mark, ...
Journal of Computational Biology 20 (3), 188-198, 2013
1192013
Pharmacophore modeling in drug discovery and development: an overview
SA Khedkar, AK Malde, EC Coutinho, S Srivastava
Medicinal Chemistry 3 (2), 187-197, 2007
992007
Synthesis, anti-tubercular activity and 3D-QSAR study of coumarin-4-acetic acid benzylidene hydrazides
A Manvar, A Malde, J Verma, V Virsodia, A Mishra, K Upadhyay, ...
European journal of medicinal chemistry 43 (11), 2395-2403, 2008
892008
3D-QSAR study of ring-substituted quinoline class of anti-tuberculosis agents
A Nayyar, A Malde, R Jain, E Coutinho
Bioorganic & medicinal chemistry 14 (3), 847-856, 2006
862006
Synthesis, anti-tuberculosis activity, and 3D-QSAR study of ring-substituted-2/4-quinolinecarbaldehyde derivatives
A Nayyar, A Malde, E Coutinho, R Jain
Bioorganic & medicinal chemistry 14 (21), 7302-7310, 2006
832006
A dynamic pharmacophore drives the interaction between Psalmotoxin-1 and the putative drug target acid-sensing ion channel 1a
NJ Saez, M Mobli, M Bieri, IR Chassagnon, AK Malde, R Gamsjaeger, ...
Molecular pharmacology 80 (5), 796-808, 2011
812011
Automated topology builder version 3.0: prediction of solvation free enthalpies in water and hexane
M Stroet, B Caron, KM Visscher, DP Geerke, AK Malde, AE Mark
Journal of chemical theory and computation 14 (11), 5834-5845, 2018
662018
3D-QSAR studies on thieno [3, 2-d] pyrimidines as phosphodiesterase IV inhibitors
AK Chakraborti, B Gopalakrishnan, ME Sobhia, A Malde
Bioorganic & medicinal chemistry letters 13 (8), 1403-1408, 2003
632003
Synthesis and cyclooxygenase-2 inhibiting property of 1, 5-diarylpyrazoles with substituted benzenesulfonamide moiety as pharmacophore: preparation of sodium salt for …
M Pal, M Madan, S Padakanti, VR Pattabiraman, S Kalleda, A Vanguri, ...
Journal of medicinal chemistry 46 (19), 3975-3984, 2003
622003
Electron delocalization in aminoguanidine: a computational study
PV Bharatam, P Iqbal, A Malde, R Tiwari
The Journal of Physical Chemistry A 108 (47), 10509-10517, 2004
472004
Comparative molecular field analysis (CoMFA) of phthalazine derivatives as phosphodiesterase IV inhibitors
AK Chakraborti, B Gopalakrishnan, ME Sobhia, A Malde
Bioorganic & medicinal chemistry letters 13 (15), 2473-2479, 2003
462003
3D-QSAR studies of indole derivatives as phosphodiesterase IV inhibitors
AK Chakraborti, B Gopalakrishnan, ME Sobhia, A Malde
European journal of medicinal chemistry 38 (11-12), 975-982, 2003
442003
Comparative residue interaction analysis (CoRIA): a 3D-QSAR approach to explore the binding contributions of active site residues with ligands
PA Datar, SA Khedkar, AK Malde, EC Coutinho
Journal of computer-aided molecular design 20 (6), 343-360, 2006
412006
Challenges in the determination of the binding modes of non-standard ligands in X-ray crystal complexes
AK Malde, AE Mark
Journal of computer-aided molecular design 25 (1), 1-12, 2011
322011
Missing fragments: detecting cooperative binding in fragment-based drug design
PC Nair, AK Malde, N Drinkwater, AE Mark
ACS medicinal chemistry letters 3 (4), 322-326, 2012
282012
Design of inhibitors of the MurF enzyme of Streptococcus pneumoniae using docking, 3D-QSAR, and de novo design
SA Khedkar, AK Malde, EC Coutinho
Journal of chemical information and modeling 47 (5), 1839-1846, 2007
252007
A comprehensive analysis of the thermodynamic events involved in ligand–receptor binding using CoRIA and its variants
J Verma, VM Khedkar, AS Prabhu, SA Khedkar, AK Malde, EC Coutinho
Journal of Computer-Aided Molecular Design 22 (2), 91-104, 2008
242008
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Articles 1–20