U Deva Priyakumar

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 40

Top Topics

Molecular Dynamics Simulations

Machine Learning

Top Venues

Scientific data

Journal of chemical information and modeling

Journal of computational chemistry

The journal of physical chemistry. B

This page only lists publications with an associated author ORCID identifier.

Publications

Divya B Korlepara, Vasavi C S, Rakesh Srivastava, Pradeep Kumar Pal, Saalim H Raza, Vishal Kumar, Shivam Pandit, Aathira G Nair, Sanjana Pandey, Shubham Sharma, Shruti Jeurkar, Kavita Thakran, Reena Jaglan, Shivangi Verma, Indhu Ramachandran, Prathit Chatterjee, Divya Nayar, U Deva Priyakumar
PLAS-20k: Extended Dataset of Protein-Ligand Affinities from MD Simulations for Machine Learning Applications. Scientific data 11 (1) (2024)
Divya B Korlepara, C S Vasavi, Rakesh Srivastava, Pradeep Kumar Pal, Saalim H Raza, Vishal Kumar, Shivam Pandit, Aathira G Nair, Sanjana Pandey, Shubham Sharma, Shruti Jeurkar, Kavita Thakran, Reena Jaglan, Shivangi Verma, Indhu Ramachandran, Prathit Chatterjee, Divya Nayar, U Deva Priyakumar
Author Correction: PLAS-20k: Extended Dataset of Protein-Ligand Affinities from MD Simulations for Machine Learning Applications. Scientific data 11 (1) (2024)
Lipsa Priyadarsinee, Esther Jamir, Selvaraman Nagamani, Hridoy Jyoti Mahanta, Nandan Kumar, Lijo John, Himakshi Sarma, Asheesh Kumar, Anamika Singh Gaur, Rosaleen Sahoo, S Vaikundamani, Murugan Natarajan Arul, U Deva Priyakumar, Gajendra Pal Singh Raghava, Prasad V Bharatam, Ramakrishnan Parthasarathi, Venkatesan Subramanian, G Madhavi Sastry, Garikapati N Sastry
Molecular Property Diagnostic Suite for COVID-19 (MPDS COVID-19 ): an open-source disease-specific drug discovery portal. GigaByte (Hong Kong, China) 2024 (2024)
Divya B Korlepara, C S Vasavi, Rakesh Srivastava, Pradeep Kumar Pal, Saalim H Raza, Vishal Kumar, Shivam Pandit, Aathira G Nair, Sanjana Pandey, Shubham Sharma, Shruti Jeurkar, Kavita Thakran, Reena Jaglan, Shivangi Verma, Indhu Ramachandran, Prathit Chatterjee, Divya Nayar, U Deva Priyakumar
Author Correction: PLAS-20k: Extended Dataset of Protein-Ligand Affinities from MD Simulations for Machine Learning Applications. Scientific data 11 (1) (2024)
Bhuvanesh Sridharan, Animesh Sinha, Jai Bardhan, Rohit Modee, Masahiro Ehara, U Deva Priyakumar
Deep reinforcement learning in chemistry: A review. Journal of computational chemistry (2024)
Divya B Korlepara, Vasavi C S, Rakesh Srivastava, Pradeep Kumar Pal, Saalim H Raza, Vishal Kumar, Shivam Pandit, Aathira G Nair, Sanjana Pandey, Shubham Sharma, Shruti Jeurkar, Kavita Thakran, Reena Jaglan, Shivangi Verma, Indhu Ramachandran, Prathit Chatterjee, Divya Nayar, U Deva Priyakumar
PLAS-20k: Extended Dataset of Protein-Ligand Affinities from MD Simulations for Machine Learning Applications. Scientific data 11 (1) (2024)
Divya B Korlepara, Vasavi C S, Rakesh Srivastava, Pradeep Kumar Pal, Saalim H Raza, Vishal Kumar, Shivam Pandit, Aathira G Nair, Sanjana Pandey, Shubham Sharma, Shruti Jeurkar, Kavita Thakran, Reena Jaglan, Shivangi Verma, Indhu Ramachandran, Prathit Chatterjee, Divya Nayar, U Deva Priyakumar
PLAS-20k: Extended Dataset of Protein-Ligand Affinities from MD Simulations for Machine Learning Applications. Scientific data 11 (1) (2024)
Divya B Korlepara, Vasavi C S, Rakesh Srivastava, Pradeep Kumar Pal, Saalim H Raza, Vishal Kumar, Shivam Pandit, Aathira G Nair, Sanjana Pandey, Shubham Sharma, Shruti Jeurkar, Kavita Thakran, Reena Jaglan, Shivangi Verma, Indhu Ramachandran, Prathit Chatterjee, Divya Nayar, U Deva Priyakumar
PLAS-20k: Extended Dataset of Protein-Ligand Affinities from MD Simulations for Machine Learning Applications. Scientific data 11 (1) (2024)
Divya B Korlepara, Vasavi C S, Rakesh Srivastava, Pradeep Kumar Pal, Saalim H Raza, Vishal Kumar, Shivam Pandit, Aathira G Nair, Sanjana Pandey, Shubham Sharma, Shruti Jeurkar, Kavita Thakran, Reena Jaglan, Shivangi Verma, Indhu Ramachandran, Prathit Chatterjee, Divya Nayar, U Deva Priyakumar
PLAS-20k: Extended Dataset of Protein-Ligand Affinities from MD Simulations for Machine Learning Applications. Scientific data 11 (1) (2024)
Divya B Korlepara, Vasavi C S, Rakesh Srivastava, Pradeep Kumar Pal, Saalim H Raza, Vishal Kumar, Shivam Pandit, Aathira G Nair, Sanjana Pandey, Shubham Sharma, Shruti Jeurkar, Kavita Thakran, Reena Jaglan, Shivangi Verma, Indhu Ramachandran, Prathit Chatterjee, Divya Nayar, U Deva Priyakumar
PLAS-20k: Extended Dataset of Protein-Ligand Affinities from MD Simulations for Machine Learning Applications. Scientific data 11 (1) (2024)
Divya B Korlepara, Vasavi C S, Rakesh Srivastava, Pradeep Kumar Pal, Saalim H Raza, Vishal Kumar, Shivam Pandit, Aathira G Nair, Sanjana Pandey, Shubham Sharma, Shruti Jeurkar, Kavita Thakran, Reena Jaglan, Shivangi Verma, Indhu Ramachandran, Prathit Chatterjee, Divya Nayar, U Deva Priyakumar
PLAS-20k: Extended Dataset of Protein-Ligand Affinities from MD Simulations for Machine Learning Applications. Scientific data 11 (1) (2024)
Lipsa Priyadarsinee, Esther Jamir, Selvaraman Nagamani, Hridoy Jyoti Mahanta, Nandan Kumar, Lijo John, Himakshi Sarma, Asheesh Kumar, Anamika Singh Gaur, Rosaleen Sahoo, S Vaikundamani, Murugan Natarajan Arul, U Deva Priyakumar, Gajendra Pal Singh Raghava, Prasad V Bharatam, Ramakrishnan Parthasarathi, Venkatesan Subramanian, G Madhavi Sastry, Garikapati N Sastry
Molecular Property Diagnostic Suite for COVID-19 (MPDS COVID-19 ): an open-source disease-specific drug discovery portal. GigaByte (Hong Kong, China) 2024 (2024)
Divya B Korlepara, Vasavi C S, Rakesh Srivastava, Pradeep Kumar Pal, Saalim H Raza, Vishal Kumar, Shivam Pandit, Aathira G Nair, Sanjana Pandey, Shubham Sharma, Shruti Jeurkar, Kavita Thakran, Reena Jaglan, Shivangi Verma, Indhu Ramachandran, Prathit Chatterjee, Divya Nayar, U Deva Priyakumar
PLAS-20k: Extended Dataset of Protein-Ligand Affinities from MD Simulations for Machine Learning Applications. Scientific data 11 (1) (2024)
Bhuvanesh Sridharan, Animesh Sinha, Jai Bardhan, Rohit Modee, Masahiro Ehara, U Deva Priyakumar
Deep reinforcement learning in chemistry: A review. Journal of computational chemistry 45 (22) (2024)
Ganesh Chandan Kanakala, Rishal Aggarwal, Divya Nayar, U Deva Priyakumar
Latent Biases in Machine Learning Models for Predicting Binding Affinities Using Popular Data Sets. ACS omega 8 (2) (2023)
Rohit Modee, Sarvesh Mehta, Siddhartha Laghuvarapu, U Deva Priyakumar
MolOpt: Autonomous Molecular Geometry Optimization Using Multiagent Reinforcement Learning. The journal of physical chemistry. B (2023)
Ganesh Chandan Kanakala, Rishal Aggarwal, Divya Nayar, U Deva Priyakumar
Latent Biases in Machine Learning Models for Predicting Binding Affinities Using Popular Data Sets. ACS omega 8 (2) (2023)
Bhuvanesh Sridharan, Sarvesh Mehta, Yashaswi Pathak, U Deva Priyakumar
Deep Reinforcement Learning for Molecular Inverse Problem of Nuclear Magnetic Resonance Spectra to Molecular Structure. The journal of physical chemistry letters 13 (22) (2022)
Prakash Nayak, Anna Chandrasekar Murali, Pradeep Kumar Pal, U Deva Priyakumar, Vadapalli Chandrasekhar, Krishnan Venkatasubbaiah
Tetra-Coordinated Boron-Functionalized Phenanthroimidazole-Based Zinc Salen as a Photocatalyst for the Cycloaddition of CO 2 and Epoxides. Inorganic chemistry 61 (37) (2022)
Bhuvanesh Sridharan, Manan Goel, U Deva Priyakumar
Modern machine learning for tackling inverse problems in chemistry: molecular design to realization. Chemical communications (Cambridge, England) 58 (35) (2022)
Shanmukh Alle, Akshay Kanakan, Samreen Siddiqui, Akshit Garg, Akshaya Karthikeyan, Priyanka Mehta, Neha Mishra, Partha Chattopadhyay, Priti Devi, Swati Waghdhare, Akansha Tyagi, Bansidhar Tarai, Pranjal Pratim Hazarik, Poonam Das, Sandeep Budhiraja, Vivek Nangia, Arun Dewan, Ramanathan Sethuraman, C Subramanian, Mashrin Srivastava, Avinash Chakravarthi, Johnny Jacob, Madhuri Namagiri, Varma Konala, Debasish Dash, Tavpritesh Sethi, Sujeet Jha, Anurag Agrawal, Rajesh Pandey, P K Vinod, U Deva Priyakumar
COVID-19 Risk Stratification and Mortality Prediction in Hospitalized Indian Patients: Harnessing clinical data for public health benefits. PloS one 17 (3) (2022)
Vineeth R Chelur, U Deva Priyakumar
BiRDS - Binding Residue Detection from Protein Sequences Using Deep ResNets. Journal of chemical information and modeling 62 (8) (2022)
Yashaswi Pathak, Sarvesh Mehta, U Deva Priyakumar
Learning Atomic Interactions through Solvation Free Energy Prediction Using Graph Neural Networks. Journal of chemical information and modeling 61 (2) (2021)
Rohit Modee, Siddhartha Laghuvarapu, U Deva Priyakumar
Benchmark study on deep neural network potentials for small organic molecules. Journal of computational chemistry (2021)
Sarvesh Mehta, Siddhartha Laghuvarapu, Yashaswi Pathak, Aaftaab Sethi, Mallika Alvala, U Deva Priyakumar
MEMES: Machine learning framework for Enhanced MolEcular Screening. Chemical science 12 (35) (2021)
Rohit Modee, Sheena Agarwal, Ashwini Verma, Kavita Joshi, U Deva Priyakumar
DART: deep learning enabled topological interaction model for energy prediction of metal clusters and its application in identifying unique low energy isomers. Physical chemistry chemical physics : PCCP 23 (38) (2021)
Debabrata Dhara, Pradeep Kumar Pal, Ramapada Dolai, Nicolas Chrysochos, Hemant Rawat, Benedict J Elvers, Ivo Krummenacher, Holger Braunschweig, Carola Schulzke, Vadapalli Chandrasekhar, U Deva Priyakumar, Anukul Jana
Synthesis and reactivity of NHC-coordinated phosphinidene oxide. Chemical communications (Cambridge, England) 57 (75) (2021)
Rishal Aggarwal, Akash Gupta, Vineeth Chelur, C V Jawahar, U Deva Priyakumar
DeepPocket: Ligand Binding Site Detection and Segmentation using 3D Convolutional Neural Networks. Journal of chemical information and modeling (2021)
Shreya Chandorkar, Shampa Raghunathan, Tanashree Jaganade, U Deva Priyakumar
Multiscale Modeling of Wobble to Watson-Crick-Like Guanine-Uracil Tautomerization Pathways in RNA. International journal of molecular sciences 22 (11) (2021)
Yashas B L Samaga, Shampa Raghunathan, U Deva Priyakumar
SCONES: Self-Consistent Neural Network for Protein Stability Prediction Upon Mutation. The journal of physical chemistry. B 125 (38) (2021)
Viraj Bagal, Rishal Aggarwal, P K Vinod, U Deva Priyakumar
MolGPT: Molecular Generation Using a Transformer-Decoder Model. Journal of chemical information and modeling (2021)
Pratyusha Musunuru, Siladitya Padhi, U Deva Priyakumar
Ion Selectivity and Permeation Mechanism in a Cyclodextrin-Based Channel. The journal of physical chemistry. B 125 (29) (2021)
Manan Goel, Shampa Raghunathan, Siddhartha Laghuvarapu, U Deva Priyakumar
MoleGuLAR: Molecule Generation Using Reinforcement Learning with Alternating Rewards. Journal of chemical information and modeling (2021)
Punyaslok Pattnaik, Shampa Raghunathan, Tarun Kalluri, Prabhakar Bhimalapuram, C V Jawahar, U Deva Priyakumar
Machine Learning for Accurate Force Calculations in Molecular Dynamics Simulations. The journal of physical chemistry. A 124 (34) (2020)
Shampa Raghunathan, Tanashree Jaganade, U Deva Priyakumar
Urea-aromatic interactions in biology. Biophysical reviews 12 (1) (2020)
Hiroto Yoshida, Masahiro Ehara, U Deva Priyakumar, Tsuyoshi Kawai, Takuya Nakashima
Enantioseparation and chiral induction in Ag29 nanoclusters with intrinsic chirality. Chemical science 11 (9) (2020)
Siddhartha Laghuvarapu, Yashaswi Pathak, U Deva Priyakumar
BAND NN: A Deep Learning Framework for Energy Prediction and Geometry Optimization of Organic Small Molecules. Journal of computational chemistry 41 (8) (2019)
Sandeep Kumar, Jyoti Thakur, Kavita Yadav, Madhurima Mitra, Sanjay Pal, Arjun Ray, Siddhi Gupta, Nihal Medatwal, Ragini Gupta, Deepakkumar Mishra, Parul Rani, Siladitya Padhi, Priyanka Sharma, Arti Kapil, Aasheesh Srivastava, U Deva Priyakumar, Ujjaini Dasgupta, Lipi Thukral, Avinash Bajaj
Cholic Acid-Derived Amphiphile which Combats Gram-Positive Bacteria-Mediated Infections via Disintegration of Lipid Clusters. ACS biomaterials science & engineering 5 (9) (2019)
Aditya Chattopadhyay, Min Zheng, Mark P Waller, U Deva Priyakumar
A Probabilistic Framework for Constructing Temporal Relations in Replica Exchange Molecular Trajectories. Journal of chemical theory and computation 14 (7) (2018)
Siddharth Goyal, Aditya Chattopadhyay, Koushik Kasavajhala, U Deva Priyakumar
Role of Urea-Aromatic Stacking Interactions in Stabilizing the Aromatic Residues of the Protein in Urea-Induced Denatured State. Journal of the American Chemical Society 139 (42) (2017)