1st Edition
Computer Simulations in the Pharmaceutical Industry Volume 1
List of Contributors
Acknowledgments
About the Editors
Chapter 01 Computers in Pharmaceutical Sciences
Abhishek Choudhary, Sumaiya Khatun, and Ashish Kumar Agrahari
Chapter 02 Chemoinformatics
Praveen Kumar Kusuma, Harsh Singh, Mohini Rawat, Mehraj Fatima, and Mani Sharma
Chapter 03 In Silico Prediction of Solubility, Permeability, and Metabolism
Mani Sharma, Mohini Rawat, Jyoti Sharma, Rama Satya Sri Kotipall, Mrynal Chamoli, and Dibyalochan Mohanty
Chapter 04 Molecular Dynamics Simulations of Drugs and Excipients
Ashish Kumar Agrahari, Harshita Rana, Swetanshu, Pratichi Singh, Parbeen Singh, and Vinaya Kumar Golla
Chapter 05 Computer-based formulation development
Mani Sharma, Jandhyala Rajeswari Pravallika, Gaggula Sathvika, Nimmala Tejasree Mohini Rawat, and Jyoti Sharma
Chapter 06 Nanoinformatics in Pharmaceutical Development
Mani Sharma, Mohini Rawat, Rama Satya Sri Kotipalli, Jyoti Sharma, Mayank Kumar Sing, and Dibyalochan Mohanty
Chapter 07 In Silico Predictions for ADME and Toxicology
Manish Ramchandani, Neeraj Kumar Kamra, and Ashish Kumar Agrahari
Chapter 08 Pharmacokinetic and Pharmacodynamic Simulations
Sunand Katta, Naveen Pathakala, Pragada Venkateswara Rao, Sunitha Chintala, Neelam I, and Debasis Patra
Chapter 09 Python Programming in Pharmaceutical Industry
Dheeraj Kumar Sarkar and Ashish Kumar Agrahari
Chapter 10 In Silico Toxicokinetics
Sohini Chakraborty, Hemanth Kumar Boyina, Raghavendra Mitta, and Raghavendra Nayaka
Chapter 11 Case Studies on In Silico Solubility and Permeability
Mani Sharma, Kondam Soumya, Sanda Nandini, and Gouthami Thumma
Index
Biography
Dr. Gangarapu Kiran is an academician in Pharmaceutical Sciences with 18 years of teaching and research experience. He is a Professor at the School of Pharmacy, Anurag University, Telangana, since 2016. He completed his Ph.D from JNTUH (2015) and M.Pharm/B.Pharm from Kakatiya University. He received international travel awards from NumFOCUS (USA), IMSC 2024 (Australia), and a travel grant from ICMR. He is listed in the Top 2% World Scientists (2022 to 2024) by AD Scientific Index, USA. He secured AICTE funding for research on MCT1 inhibitors as anticancer agents. His expertise includes synthesis, spectroscopic characterization, and CADD tools (AutoDock, Biovia, Gromacs, RDKit, Python, etc.). He has strong leadership experience, contributing to 50+ publications and 3 patents through collaborative projects. Dr. Kiran holds an h-index of 18, over 1100 citations, and has published 75 research articles, 8 reviews, 2 books, and book chapters. His research focuses on designing novel anticancer and antiviral agents using structure-based and ligand-based drug design approaches.
Dr. Prabhakar Reddy Veerareddy is an eminent pharmaceutical scientist and Principal of UCPS, Palamuru University since 2013. He holds B.Pharm, M.Pharm, Ph.D, a Post-Doctoral Fellowship from Butler University (USA), and an LLB. He received prestigious fellowships including CSIR-SRF and DST-DAAD (Germany). He has earned multiple international travel grants and global awards (CRS, FIP, InPharm, IPC). His name appears in the Top 2% World Scientists (2023 & 2024) by AD Scientific Index. Dr. Reddy has an h-index of 29, over 2700 citations, two books, one patent, and two funded projects. He has published 80+ research papers and guided 120 M.Pharm and 8 Ph.D scholars. His expertise includes nanoparticles, lipid carriers, novel tablets, transdermal, colon-specific and controlled drug delivery systems. He serves on editorial boards, review committees, ethics committees, and as a resource person for UGC/AICTE. He holds key memberships and leadership roles in IPA, IPS, IPGA, APTI, TRPhA, and the Pharmacy Council of India.
