PDF Results for "V M Kulkarni Computer Aided Drug Design"

Computer Aided Drug Design : QSAR and Molecular Modeling. 4. Synthesis of Novel Drugs ... Kulkarni V.M., Bothara, K.G., Drug Design, Nirali Prakashan, Pune.

by VMKVMKVM KULKARNI · Cited by 10 — DRUG. DESIGN. By. Dr. V. M. KULKARNI . V. M. KULKARNI . V. M. KULKARNI. Professor of Medicinal Chemistry,. Head of Pharmaceutical Division,.

dynamics and software in Computer aided drug design along with statistics ... [107] Kulkarni V M 1997 Design of new chemical entities as therapeutic agent.

by G Sliwoski · Cited by 1 — When applied to drug discovery, modern computational systems can provide insight into the highly complex systems underlying drug activity and predict ...

by AJ Kooistra · 2018 · Cited by 16 — [9] KNIME[10] and Pipeline Pilot[11] are estab- lished workflow managers in the field of cheminformatics and computer-aided drug discovery, with a growing .

by VM Kulkarni · 1997 · Cited by 1 — Computer-aided drug design (CADD) methods are of particular interest in the early stages of drug discovery. They provide a variety of information (i).

drug reaction; ANN, artificial neural networks; CADD, computer-aided drug discovery/design; CK2, casein kinase 2; CPE, chemical.

Computer aided drug design use in rational drug ... aided drug designing linked with medicinal chemistry ... [29] Verma J, Khedkar VM, Coutinho EC.

Aug 8, 2009 — Computer-Aided Drug Design (MCM267) ... Talele T. T. and Kulkarni, V. M. Three-dimensional quantitative structure-activity relationship.

by J Vucicevic · Cited by 16 — Background: Computer-Aided Drug Design has strongly accelerated the ... D.C.; Kulkarni, V.V.; Deokar, H.S.; Wagh, N.K.; Padhye, S.B.; Kulkarni, V.M. 3D-QSAR.

by K Balasubramanian · 2018 · Cited by 37 — Current computer-aided drug design,. 2015, 11(3), 245-257. [57]. Patil, V. M.; Das, S.; Balasubramanian, K. Quantum chemical and docking ...

In most current applications of CADD, attempts are made to find a ligand that will interact favorably with a ... Purushottamachar P., Kulkarni V. M., CoMFA.

by AV Raichurkar · 2003 · Cited by 22 — A. V. Raichurkar and V. M. Kulkarni, 3D–QSAR of Cyclooxygenase–2 Inhibitors by ... viral and fungal diseases (2) Computer Aided Drug Design.

by RM Marrero — Computer-aided drug design has emerged in the pharmaceutical world as an ... Gokhale, V. M.; Kulkarni, V. M. Bioorg Med Chem 2000, 8, 2487.

by LG Ferreira · 2015 · Cited by 1344 — Within this framework, structure-based drug design (SBDD) methods (i.e., ... Talele, T.T.; Kulkarni, V.M. Three-dimensional quantitative ...

[3] P.S. Charifson (ed): “Practical Application of Computer-Aided Drug Design”, Marcel. Dekker, Inc., New York, 1997. [4] S. S. Kulkarni, L. K. Gediya, V.M. ...

Comparative Molecular Field Analysis (CoMFA) is a three-dimensional ... [3] P. S. Charifson (ed): “Practical Application of Computer-Aided Drug Design”, ...

by RG Karki · 2003 · Cited by 5 — Rajeshri G Karki, Vijay M Gokhale, Prashant S Kharkar & Vithal M Kulkarni* ... of computer-aided drug design method to find new azole antifungal agents.

typical role of CADD is to screen a library of compounds against the target of interest thereby ... A virtual machine (VM) is an emulation of a computer.

by MT Muhammed · Cited by 2 — Keywords: CADD, computational method, drug design, drug discovery, molecular docking, molecular modeling. 1. INTRODUCTION. Computer-aided drug design (CADD) ...

May 15, 2019 — 'Professor V. M. Kulkarni Visiting Fellow Award in Pharmaceutical Sciences' by Institute ... Computer-Aided Molecular Design (Springer Link).

by K Athanasopoulou · 2022 — biomedicine; structural biology; drug discovery; healthcare ... these computer-based approaches constitute the most demanding fields that ...

Mar 22, 2019 — Figure 1: Adaptive drug design for computer-aided generation of compounds with controlled ... Kulkarni VM, Bothara KG (2006) Drug Design.

by YL Janin · 2022 — ment-based drug design [2,3]. – An ever-increasing computer processing speed leading to an ever-growing list of software-based approaches to ...

Oct 23, 2018 — pharmacophore hypotheses; CADD: computer-aided drug design; LSBD: ligand ... Kulkarni, 2010; Telvekar, Kundaikar, Patel, & Chaudhari, 2008).

Kapetanovic, I.M. Computer-aided drug discovery and development (CADDD): In silico-chemico- ... Talele, T.T.; Kulkarni, V.M. Three-dimensional quantitative ...

by D Grechishnikova · 2020 · Cited by 65 — Machine (SVM) classifier with a Gaussian kernel and trained it on the DRD2 activity ... Structure-based drug design approaches require the ...

Index Terms: Drug Discovery, Machine Learning, Atom-Based 3D QSAR, Anti-Dengue Drugs, ... approach of computer-aided drug design (CADD) that creates.

by J Shim · 2013 — Biomolecular Structure and Dynamics, Current Computer-Aided Drug Design, Mini- ... MacKerell Jr., A. D.; Shim, J. H.; Anisimov, V. M., Re-evaluation of the ...

by SJ Modi · Cited by 3 — Siddharth Jitendrakumar Modi, Vithal Madhvarao Kulkarni* ... based drug design (LBDD) approaches on quinazoline derivatives as EGFR inhibitors.

by V Aguiar-Pulido · 2013 · Cited by 29 — Current Computer-Aided Drug Design. 2013; 9(2): 206-225 ... [141] Vadlamudi, S.M.; Kulkarni, V.M. 3D-QSAR of protein tyrosine phosphatase 1B inhibitors b

Methods in Drug Discovery: 3-Min Assays for Cytotoxicity and Phosphatase. Activity ... Aurelia, a program for computer-aided analysis of multidimensional.

32) Ramaa CS*., Kulkarni, VM. Computer-assisted design of novel leukotriene C4 receptor antagonists. Ind. J. Chem. 36B (1997) 1160-1163. [0.719].

by M Athar · 2017 — pharmacophore, atom based QSAR, docking and molecular dynamics simulations. ... National Facility for Drug Discovery Complex, Department of.

by D Bruns · 2018 · Cited by 2 — Following a ligand- based drug design approach, a process was established that allows the imple- mentation and evaluation of different machine learning ...

by C Asiya · 2022 — discovery of potent and safe p38 kinase inhibitors. ... independent descriptors was done by using desktop based molecular design tool Vlife.

by X Zhang · 2006 · Cited by 46 — demonstrate how a computational, cell-based molecular transport simulator ... chemical space; computer aided drug design; virtual screening;.

by SA Amin · Cited by 82 — Chemical-informatics approach to COVID-19 drug discovery: Monte Carlo based QSAR, virtual screening and molecular docking study of some in-.

by L Coronel · 2015 · Cited by 2 — Current Computer-Aided Drug Design. Coronel et al. 5 a specific and deeper comparison of available experimental structures of V600EB-Raf/ligand systems in ...

by V Onnis · Cited by 8 — receptor (GR) drug design efforts towards the determination of novel GR ligands. ... computer-aided drug design [34–36]. ... 45 Makhija MT, Kulkarni VM.

by A Toropov · 2020 · Cited by 31 — for two endpoints relevant to drug discovery, toxicity, risk assessment, ... Raichurkar, A.V.; Shah, U.A.; Kulkarni, V.M. 3D-QSAR of novel ...

based drug designing of peptide and nonpeptide caspase-. 3 inhibitors including different ... [19] R. G. Karki and V. M. Kulkarni, “A feature based phar-.

by JT Moreira-Filho · 2021 · Cited by 5 — 1 LabMol – Laboratory for Molecular Modeling and Drug Design, ... based screening, computer-aided and artificial intelligence-based ...

Computer Aided Molecular Modelling. RECOMMENDED READINGS: ... Principles of drug design- search for lead compound, pharmacophore.

by K Sommer · 2019 — In computer-aided drug design (CADD) computational programs have been ... algorithms is a field not considered thoroughly in CADD. Fully automated.

Credit and Grading Based Semester System ... Drug Design by Bothara KG & Kulkarni VM, 3 ... computerized simulated software programme/ demonstration).

Dr. V. M. Kulkarni,. Bharati Vidyapeeth's Poona College ... Computer-aided drug design (CADD) uses computational approaches to discover, develop and analyse ...

by A Sellami — widely studied for drug discovery application but also to unravel the ... Structure Activity Relationship (QSAR) models based on machine.

by AR James — designing to target L858R mutation of EGFR leading to higher efficacy with minimal side ... Computer-aided drug discovery (CADD) plays a crucial function in ...

by A Kulkarni · 2021 — Akshata R. Kulkarni ... develop a dissertation based on polymers and colloidal science it is essential ... computer aided design (CAD) program, Solidworks®.

ment-based drug design [2,3]. – An ever-increasing computer processing speed leading to an ever-growing list of software-based approaches to try to help in.

computer-assisted drug design is a valuable and promising tool in rational drug design ... al., 2006; Raichurkar, Shah, & Kulkarni, 2011; Williams et al., ...

by J Plescia · 2020 — Chapter 4: Computer-aided design, synthesis, and biological evaluation of [4.3.0] bicyclic prolyl oligopeptidase and fibroblast activation ...

Apr 2, 2018 — 1Division of Computer Aided Drug Design and Discovery, ... Shah UA, Deokar HS, Kadam SS, Kulkarni VM (2010) Pharmacophore.

1.2.1 Structure-guided computer-aided drug design ... [19] Kalkhambkar RG, Kulkarni GM, Kamanavalli CM, Premkumar N, Asdaq SMB, Sun CM. 2008.

design, syntheses and development of drugs and students will be ... CMC.524 Computer Aided Drug Design- ... Kulkarni, V. M., Bothra, K.G., (2008). Drug ...

by M Alnammi · 2023 · Cited by 2 — Traditional small molecule drug discovery is a time consuming and costly ... Despite the many advances in machine learning approaches for ligand-based ...

Jul 25, 2017 — contributing to the drug discovery process [Kulkarni et al 2008]. ... Dell computer with a Core I -3processor and a Windows 7 operating ...

by ML Peach · 2012 · Cited by 52 — Frederick, Inc.: CADD Group,. Chemical Biology Laboratory, ... discussed here, Kulkarni et al. [20] gives an in- ... VMS, in 1994, hence the name META-PC.

product-based oncology drug discovery programs. One such program, initiated at Eisai by Dr. ... Specifically, AMPEL utilizes bioinformatics and machine.

by SR Kulkarni · 2019 — extended to design spike-based systems that can be ubiquitously deployed for ... S. R. Kulkarni, B. Rajendran, “Spiking Neural Networks for ...

C. and Samnelsson, J.E., A new method for predicting binding affinity in computer- aided drug design, Prot. Eng., 7 (I 994) 385-391.

by M Sechi · 2005 · Cited by 78 — various methods. In this context, through virtual screening of the NCI database and structure-based drug design strategies, we identified several phar-.

by R Juric · Cited by 1 — machine learning for drug repurposing [10], and shortly ... various tools which could accelerate the drug discovery process [24,25]. In this year, 2020, ...

by P Englebienne · 2009 — Computer.aided drug design (CADD) methods can, in the broadest ... Kulkarni, S. S.; Kulkarni, V. M., Structure Based Prediction of Binding Affinity.

by S Sharma · Cited by 16 — based drug designing of peptide and nonpeptide caspase- ... [19] R. G. Karki and V. M. Kulkarni, “A feature based phar-.

Design of efficient computational workflows for in silico drug repurposing. Drug ... Computer-based text analytics offers the possibility to.

by S Zhang · 2006 · Cited by 112 — They are based on the concept that the receptor-ligand ... protein-ligand complexes and are classified as structure-based drug design approaches. In.

by B Breu · 2007 · Cited by 20 — into consideration.40 Similarly, in structure-based drug design, ensembles of protein configurations are used to either model.

Dec 15, 2020 — Only one ligand-based pharmacophore model is reported to date for. MERTK inhibitors. ... (CADD) is a very useful tool in rational drug.

Sep 29, 2021 — Evidence-Based Medicine: Levels of Evidence was used to grade the ... of time and cost savings, reports indicate de novo drug discovery.

by H Kubinyi · Cited by 1047 — valuable tools in computer-assisted drug design. The aim of this book is to give an introduction to QSAR methodology for beginners and practitioners and to.

by KH Hyun · 2004 · Cited by 9 — Key Words : Ligand-based QSAR, CoMFA, CoMSIA, Protein tyrosine kinase inhibitor, Fibroblast growth factor receptor. Introduction. Computer-aided drug ...

Mar 15, 2022 — Kulkarni A, et al. ... computational models are used commonly in drug discovery ... Anisomeles indica with computer aided analysis [13].

by MA Al-Sha’er · 2010 · Cited by 52 — graphic structures and adequate computer-aided drug discovery ... [31] R.G. Karki, V.M. Kulkarni, Computer-aided design and synthesis of Candida.

Feb 19, 2021 — computer-aided drug design, receptor modeling, and structural biology. ... Rui Shi, Barry Finzel, Tsung-Yun Wong, Abhishek Kulkarni,.

by MJW Evers · 2018 · Cited by 122 — both lipid nanoparticles and extracellular-vesicle-inspired drug-delivery systems for nucleic acid delivery. Jayesh A. Kulkarni received.

and MM based on exciting clinical data, plus potential for combination use with acalabrutinib. ... the basis of our drug discovery programme and enables.

by J Kostal · 2020 · Cited by 17 — based on big-data statistics (“broadsword”), and the other based on ... and optimized in drug discovery, in toxicology we seek to predict.

by FC Odds · 2005 · Cited by 57 — the literature on drug discovery via genomics and compu- ter-aided ... red from research based on genomic approaches to drug ... Kumar SKP, Kulkarni VM.

by R Sarma · 2008 · Cited by 2 — Internet Electronic Journal of Molecular Design 2008, 7, 38–46 ... based on molecular field analysis (MFA), was developed for 41 urea derivatives that are ...

Jul 4, 2009 — The Computer Aided Drug Design & ... Chairs: J. DEVILLERS and S. KULKARNI ... T. A. Gloriozova, V. V. Poroikov and V. M. Dembitsky.

by MD Zuniga · 2014 · Cited by 3 — The random manipulation is used to develop sets of distinctive designs. ... Li Z., Welsh W., "Shape signatures: a new approach to computer-aided ligand-.

superior to those from molecular structure-based descriptors and molecular docking. The. COSMO-RS-based descriptors could help accelerate drugs discovery ...

by K Immadisetty · 2015 — Newman, A.H. and S. Kulkarni, Probes for the dopamine transporter: new leads ... for receptor flexibility in computer-aided drug design.

Research Methodology, Drug regulatory affai ... Atharva Kulkarni , Sajid Sande (S.Y B.pharm), 2017 ... Current Computer-Aided Drug Design, Volume.

Feb 1, 2007 — MEDI 5 Fragment-based drug discovery: From crystal to clinic ... forward in the development of a molecular machine to treat pathogens.

in Drug Discovery, Drug Discovery Today, 23(3), 2018, 519-533. G. Ahmad, R. El-Sadda, ... Underwater Vehicles Based on Biological Intelligence, ASME.

by MI Fields · 2006 · Cited by 247 — Even before the advent of computer-aided drug design, simple pharmacophores were described in the literature and considered as tools for the design of new.

Drug design and discovery,. Computer Aided Drug ... instruments, CADD lab with sophisticated hardware ... 15PHA1006 Nilesh Kulkarni. Hypertension and drugs.

Apr 7, 2022 — BP807ET Computer Aided Drug Design. BP808ET Cell and Molecular Biology. BP809ET Cosmetic Science. BP810ET Experimental Pharmacology.

by LC Gosch — Adenosine Triphosphate. CADD. Computer-Aided Drug Discovery. CAMK. Calcium/Calmodulin-Dependent Protein Kinase (Kinase Group).

ProViz: Molecular surface property visualization. VLifeMDS. Simplifying Computer Aided Discovery. GRIP docking. G-QSAR. COMBINE analysis k-NN MFA.

dynamics, and folding simulation, 3) membrane and transport protein, 4) computer-aided drug design and molecular docking, and 5) large proteins-complex ...

by RM Cross · 2011 — Guner, O. F. History and evolution of the pharmacophore concept in computer- aided drug design. Curr. Top. Med. Chem. (Hilversum, Neth.) ...

The lab-on-a-chip (LOC) platform is based on a broader technology called microfluidics, the science and engineering of fluid flow in microscale. LOC technology ...

by PO Sakyi · 2022 · Cited by 1 — screening, scaffold hopping, and de-novo fragment-based design. ... ongoing to explore SMT in designing drugs against leishmaniasis.

Mar 17, 2021 — based on simplistic models and the complexity of regulation of multiprotein ... 2) Schneider, G. (2019) Mind and machine in drug design.